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

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

Structure

InChI Key IYOLGDGAALODEQ-UHFFFAOYSA-N
Smiles Cl.O=S(=O)(O)C=1C=C2C=C(C=CC2=C(O)C1N=NC3=CC=C(C=C3)C4=NC5=CC=C(C=C5S4)C)NC=6N=C(N=C(N6)N7CCN(CCN)CC7)N8CCN(CCN)CC8
InChI
InChI=1/C39H45N13O4S2.ClH/c1-25-2-9-31-32(22-25)57-36(43-31)26-3-5-28(6-4-26)47-48-34-33(58(54,55)56)24-27-23-29(7-8-30(27)35(34)53)42-37-44-38(51-18-14-49(12-10-40)15-19-51)46-39(45-37)52-20-16-50(13-11-41)17-21-52;/h2-9,22-24,53H,10-21,40-41H2,1H3,(H,54,55,56)(H,42,44,45,46);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H45N13O4S2
Molecular Weight 859.29
AlogP 4.73
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 11.0
Polar Surface Area 231.14
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 85305-17-5
NORMAN SUSDAT
PubChem 135853984
CONTENTS