7-[[4,6-BIS[4-(2-AMINOETHYL)PIPERAZIN-1-YL]-1,3,5-TRIAZIN-2-YL]AMINO]-4-HYDROXY-3-[[4-(PHENYLAZO)PHENYL]AZO]NAPHTHALENE-2-SULPHONIC ACID HYDROCHLORIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key NMUDNLQHEWLJAH-UHFFFAOYSA-N
Smiles Cl.O=S(=O)(O)C=1C=C2C=C(C=CC2=C(O)C1N=NC3=CC=C(N=NC=4C=CC=CC4)C=C3)NC=5N=C(N=C(N5)N6CCN(CCN)CC6)N7CCN(CCN)CC7
InChI
InChI=1/C37H44N14O4S.ClH/c38-12-14-48-16-20-50(21-17-48)36-41-35(42-37(43-36)51-22-18-49(15-13-39)19-23-51)40-30-10-11-31-26(24-30)25-32(56(53,54)55)33(34(31)52)47-46-29-8-6-28(7-9-29)45-44-27-4-2-1-3-5-27;/h1-11,24-25,52H,12-23,38-39H2,(H,53,54,55)(H,40,41,42,43);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H44N14O4S
Molecular Weight 816.32
AlogP 4.56
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 12.0
Polar Surface Area 242.97
Heavy Atoms 57.0

Cross References

Resources Reference
CAS NUMBER 85305-12-0
NORMAN SUSDAT
PubChem 135755697
CONTENTS