3-[[4-(6-azanyl-3-azanylidene-4,5-disulfo-4,4a-dihydroxanthen-9-yl)-3-carboxy-phenyl]carbonylamino]propyl-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]-dimethyl-azanium

Systemtic Name: 3-[[4-(6-azanyl-3-azanylidene-4,5-disulfo-4,4a-dihydroxanthen-9-yl)-3-carboxy-phenyl]carbonylamino]propyl-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]-dimethyl-azanium Openeye Name: 3-[[4-(6-amino-3-imino-4,5-disulfo-4,4a-dihydroxanthen-9-yl)-3-carboxy-benzoyl]amino]propyl-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]-dimethyl-ammonium CAS Name: 3-[[[4-(6-amino-3-imino-4,5-disulfo-4,4a-dihydroxanthen-9-yl)-3-carboxyphenyl]-oxomethyl]amino]propyl-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]-dimethylammonium IUPAC Name: 3-[[4-(6-amino-3-imino-4,5-disulfo-4,4a-dihydroxanthen-9-yl)-3-carboxybenzoyl]amino]propyl-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]-dimethylazanium Traditional Name: 3-[[4-(6-amino-3-imino-4,5-disulfo-4,4a-dihydroxanthen-9-yl)-3-carboxy-benzoyl]amino]propyl-[3-[[4-[2-chloroethyl(methyl)amino]benzyl]amino]propyl]-dimethyl-ammonium Formula: C39H48ClN6O10S2+ MolecularWeight: 860.41562

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCCl)C1=CC=C(C=C1)CNCCC[N+](C)(C)CCCNC(=O)C2=CC(=C(C=C2)C3=C4C=CC(=N)C(C4OC5=C3C=CC(=C5S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O

Isomeric SMILES

CN(CCCl)C1=CC=C(C=C1)CNCCC[N+](C)(C)CCCNC(=O)C2=CC(=C(C=C2)C3=C4C=CC(=N)C(C4OC5=C3C=CC(=C5S(=O)(=O)O)N)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C39H47ClN6O10S2/c1-45(19-16-40)26-9-6-24(7-10-26)23-43-17-4-20-46(2,3)21-5-18-44-38(47)25-8-11-27(30(22-25)39(48)49)33-28-12-14-31(41)36(57(50,51)52)34(28)56-35-29(33)13-15-32(42)37(35)58(53,54)55/h6-15,22,34,36,43H,4-5,16-21,23H2,1-3H3,(H6-,41,42,44,47,48,49,50,51,52,53,54,55)/p+1