pentasodium (2E)-2-[(2E)-2-[2-[5-cyano-4-methyl-2,6-bis(oxidanylidene)-1-(2-sulfoethyl)-3H-pyridin-3-yl]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid

Systemtic Name: pentasodium (2E)-2-[(2E)-2-[2-[5-cyano-4-methyl-2,6-bis(oxidanylidene)-1-(2-sulfoethyl)-3H-pyridin-3-yl]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid Openeye Name: pentasodium (2E)-2-[(2E)-2-[2-[5-cyano-4-methyl-2,6-dioxo-1-(2-sulfoethyl)-3H-pyridin-3-yl]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]vinyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indoline-5-sulfonic acid CAS Name: pentasodium (2E)-2-[(2E)-2-[2-[5-cyano-4-methyl-2,6-dioxo-1-(2-sulfoethyl)-3H-pyridin-3-yl]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)-2-indol-1-iumyl]ethenyl]-1-cyclopent-2-enylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)-5-indolesulfonic acid IUPAC Name: pentasodium (2E)-2-[(2E)-2-[2-[5-cyano-4-methyl-2,6-dioxo-1-(2-sulfoethyl)-3H-pyridin-3-yl]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid Traditional Name: pentasodium (2E)-2-[(2E)-2-[2-[5-cyano-2,6-diketo-4-methyl-1-(2-sulfoethyl)-3H-pyridin-3-yl]-3-[(E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]vinyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfobutyl)indoline-5-sulfonic acid Formula: C46H55N4Na5O17S5+6 MolecularWeight: 1211.21935

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)N(C(=O)C1C2=C(CCC2=CC=C3C(C4=C(N3CCCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)C=CC5=[N+](C6=C(C5(C)C)C=C(C=C6)S(=O)(=O)O)CCCCS(=O)(=O)O)CCS(=O)(=O)O)C#N.[Na+].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=C(C(=O)N(C(=O)C1C\2=C(CC/C2=C\C=C\3/C(C4=C(N3CCCCS(=O)(=O)O)C=CC(=C4)S(=O)(=O)O)(C)C)/C=C/C5=[N+](C6=C(C5(C)C)C=C(C=C6)S(=O)(=O)O)CCCCS(=O)(=O)O)CCS(=O)(=O)O)C#N.[Na+].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C46H54N4O17S5.5Na/c1-29-34(28-47)43(51)50(22-25-70(59,60)61)44(52)41(29)42-30(12-18-39-45(2,3)35-26-32(71(62,63)64)14-16-37(35)48(39)20-6-8-23-68(53,54)55)10-11-31(42)13-19-40-46(4,5)36-27-33(72(65,66)67)15-17-38(36)49(40)21-7-9-24-69(56,57)58;;;;;/h12-19,26-27,41H,6-11,20-25H2,1-5H3,(H4-,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67);;;;;/q;5*+1/p+1