EcoDrugPlus


Keyword(s):	Surfactants
Molecule Category	Free-form

Keyword(s):

Surfactants

Molecule Category

Free-form


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


InChI Key	SQHPYKUHWAMLHQ-OUKQBFOZSA-N
Smiles	CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN
InChI	InChI=1S/C42H85NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h12-13H,2-11,14-43H2,1H3/b13-12+

InChI Key

SQHPYKUHWAMLHQ-OUKQBFOZSA-N

Smiles

CCCCCCCCCCC/C=C/CCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN

InChI

InChI=1S/C42H85NO12/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-44-21-23-46-25-27-48-29-31-50-33-35-52-37-39-54-41-42-55-40-38-53-36-34-51-32-30-49-28-26-47-24-22-45-20-18-43/h12-13H,2-11,14-43H2,1H3/b13-12+

Property Name	Value
Molecular Formula	C42H85NO12
Molecular Weight	795.61
AlogP	6.18
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	51.0
Polar Surface Area	136.78
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C42H85NO12

Molecular Weight

795.61

AlogP

6.18

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

51.0

Polar Surface Area

136.78

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

55.0

Resources	Reference
NORMAN SUSDAT

Resources

Reference

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).

AMINES, C18 MOST STABLE UNSATURATED 12 EO

Structure

Physicochemical Descriptors

Cross References