4-(4-carboxyphenyl)sulfanyl-2,3,5-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-yl-xanthen-9-yl)benzoic acid

Systemtic Name: 4-(4-carboxyphenyl)sulfanyl-2,3,5-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-yl-xanthen-9-yl)benzoic acid Openeye Name: 4-(4-carboxyphenyl)sulfanyl-2,3,5-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-yl-xanthen-9-yl)benzoic acid CAS Name: 4-[(4-carboxyphenyl)thio]-2,3,5-tris[4-(dimethylamino)-1-pyridin-1-iumyl]-6-[3-(1-pyrrolidin-1-iumylidene)-6-(1-pyrrolidinyl)-9-xanthenyl]benzoic acid IUPAC Name: 4-(4-carboxyphenyl)sulfanyl-2,3,5-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidin-1-ylxanthen-9-yl)benzoic acid Traditional Name: 4-[(4-carboxyphenyl)thio]-2,3,5-tris[4-(dimethylamino)pyridin-1-ium-1-yl]-6-(3-pyrrolidin-1-ium-1-ylidene-6-pyrrolidino-xanthen-9-yl)benzoic acid Formula: C56H58N8O5S+4 MolecularWeight: 955.17532

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC=[N+](C=C1)C2=C(C(=C(C(=C2C3=C4C=CC(=[N+]5CCCC5)C=C4OC6=C3C=CC(=C6)N7CCCC7)C(=O)O)[N+]8=CC=C(C=C8)N(C)C)[N+]9=CC=C(C=C9)N(C)C)SC1=CC=C(C=C1)C(=O)O

Isomeric SMILES

CN(C)C1=CC=[N+](C=C1)C2=C(C(=C(C(=C2C3=C4C=CC(=[N+]5CCCC5)C=C4OC6=C3C=CC(=C6)N7CCCC7)C(=O)O)[N+]8=CC=C(C=C8)N(C)C)[N+]9=CC=C(C=C9)N(C)C)SC1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C56H56N8O5S/c1-57(2)38-19-29-62(30-20-38)51-50(56(67)68)49(48-44-17-13-41(60-25-7-8-26-60)35-46(44)69-47-36-42(14-18-45(47)48)61-27-9-10-28-61)52(63-31-21-39(22-32-63)58(3)4)54(70-43-15-11-37(12-16-43)55(65)66)53(51)64-33-23-40(24-34-64)59(5)6/h11-24,29-36H,7-10,25-28H2,1-6H3/q+2/p+2