[9-[4-(6-azanylhexylcarbamoyl)-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium

Systemtic Name: [9-[4-(6-azanylhexylcarbamoyl)-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium Openeye Name: [9-[4-(6-aminohexylcarbamoyl)-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium CAS Name: [9-[4-[(6-aminohexylamino)-oxomethyl]-2-carboxyphenyl]-6-(dimethylamino)-3-xanthenylidene]-dimethylammonium IUPAC Name: [9-[4-(6-aminohexylcarbamoyl)-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium Traditional Name: [9-[4-(6-aminohexylcarbamoyl)-2-carboxy-phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-ammonium Formula: C31H37N4O4+ MolecularWeight: 529.64988

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCCCCCCN)C(=O)O

Isomeric SMILES

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)C(=O)NCCCCCCN)C(=O)O

InChI

InChI=1S/C31H36N4O4/c1-34(2)21-10-13-24-27(18-21)39-28-19-22(35(3)4)11-14-25(28)29(24)23-12-9-20(17-26(23)31(37)38)30(36)33-16-8-6-5-7-15-32/h9-14,17-19H,5-8,15-16,32H2,1-4H3,(H-,33,36,37,38)/p+1