2-[4-[[2-[(E,3Z)-3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-sulfo-indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]ethanoic acid

Systemtic Name: 2-[4-[[2-[(E,3Z)-3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-sulfo-indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]ethanoic acid Openeye Name: 2-[4-[[2-[(E,3Z)-3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-sulfo-indolin-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid CAS Name: 2-[4-[[2-[(E,3Z)-3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-sulfo-2-indolylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid IUPAC Name: 2-[4-[[2-[(E,3Z)-3-[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid Traditional Name: 2-[4-[[2-[(E,3Z)-3-[1-(3,5-dinitrobenzyl)-3,3-dimethyl-5-sulfo-indolin-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-3-yl]methyl]phenyl]acetic acid Formula: C36H31N4O10S+ MolecularWeight: 711.71714

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2=C(C=CC(=C2)S(=O)(=O)O)N(C1=CC=CC3=[N+](C4=CC=CC=C4O3)CC5=CC=C(C=C5)CC(=O)O)CC6=CC(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-])C

Isomeric SMILES

CC\1(C2=C(C=CC(=C2)S(=O)(=O)O)N(/C1=C\C=C\C3=[N+](C4=CC=CC=C4O3)CC5=CC=C(C=C5)CC(=O)O)CC6=CC(=CC(=C6)[N+](=O)[O-])[N+](=O)[O-])C

InChI

InChI=1S/C36H30N4O10S/c1-36(2)29-20-28(51(47,48)49)14-15-30(29)37(22-25-16-26(39(43)44)19-27(17-25)40(45)46)33(36)8-5-9-34-38(31-6-3-4-7-32(31)50-34)21-24-12-10-23(11-13-24)18-35(41)42/h3-17,19-20H,18,21-22H2,1-2H3,(H-,41,42,47,48,49)/p+1