EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Salt-form

Keyword(s):

Food Contact Chemicals

Molecule Category

Salt-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	HLSSMVIOSHNMBX-UHFFFAOYSA-N
Smiles	[Cl-].CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)CC)C=C3)c4ccc(cc4)N(CC)CC)c5ccccc25)cc1
InChI	InChI=1/C39H43N3O.ClH/c1-6-41(7-2)32-21-15-29(16-22-32)39(30-17-23-33(24-18-30)42(8-3)9-4)37-27-28-38(36-14-12-11-13-35(36)37)40-31-19-25-34(26-20-31)43-10-5;/h11-28H,6-10H2,1-5H3;1H

InChI Key

HLSSMVIOSHNMBX-UHFFFAOYSA-N

Smiles

[Cl-].CCOc1ccc(Nc2ccc(C(=C3C=CC(=[N+](CC)CC)C=C3)c4ccc(cc4)N(CC)CC)c5ccccc25)cc1

InChI

InChI=1/C39H43N3O.ClH/c1-6-41(7-2)32-21-15-29(16-22-32)39(30-17-23-33(24-18-30)42(8-3)9-4)37-27-28-38(36-14-12-11-13-35(36)37)40-31-19-25-34(26-20-31)43-10-5;/h11-28H,6-10H2,1-5H3;1H

Property Name	Value
Molecular Formula	C39H44ClN3O
Molecular Weight	605.32
AlogP	9.85
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	28.07
Molecular species	None
Aromatic Rings	4.0
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C39H44ClN3O

Molecular Weight

605.32

AlogP

9.85

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

11.0

Polar Surface Area

28.07

Molecular species

None

Aromatic Rings

4.0

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	73309-46-3
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

73309-46-3

NORMAN SUSDAT


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

[4-[[4-(DIETHYLAMINO)PHENYL][4-[(4-ETHOXYPHENYL)AMINO]-1-NAPHTHYL]METHYLENE]-2,5-CYCLOHEXADIEN-1-YLIDENE]DIETHYLAMMONIUM CHLORIDE

Structure

Physicochemical Descriptors

Cross References