DTXSID0029264

5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

CAS: 4404-43-7

Molecular Formula	`C40H44N12O10S2`
Molecular Weight	917.0 g/mol
LogP	3.5
Topological Polar Surface Area	338.0 A2
Hydrogen Bond Donors	10
Hydrogen Bond Acceptors	22
Rotatable Bonds	22
Exact Mass	916.2745
Heavy Atoms	64
Complexity	1490.0

Chemical Identifiers

CAS Number	4404-43-7
SMILES	`C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O`
InChIKey	`CNGYZEMWVAWWOB-UHFFFAOYSA-N`

📖 Product Overview

DTXSID0029264 (CAS: 4404-43-7) is a chemical compound with molecular formula C40H44N12O10S2 and molecular weight 917.0 g/mol. Its IUPAC systematic name is 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid. LogP 3.5 Topological Polar Surface Area 338.0 A2 Hydrogen Bond Donors 10 Hydrogen Bond Acceptors 22 Rotatable Bonds 22 Exact Mass 916.2745 Heavy Atoms 64 Complexity 1490.0 InChI Key: CNGYZEMWVAWWOB-UHFFFAOYSA-N. SMILES: C1=CC=C(C=C1)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)C=CC4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O.

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