3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-benzo[e]indol-2-ylidene]ethylidene]-2-chloranyl-cyclohexen-1-yl]ethenyl]-1,1-dimethyl-benzo[e]indol-3-ium-3-yl]propanoate

Systemtic Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-benzo[e]indol-2-ylidene]ethylidene]-2-chloranyl-cyclohexen-1-yl]ethenyl]-1,1-dimethyl-benzo[e]indol-3-ium-3-yl]propanoate Openeye Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-benzo[e]indol-2-ylidene]ethylidene]-2-chloro-cyclohexen-1-yl]vinyl]-1,1-dimethyl-benzo[e]indol-3-ium-3-yl]propanoate CAS Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-2-benzo[e]indolylidene]ethylidene]-2-chloro-1-cyclohexenyl]ethenyl]-1,1-dimethyl-3-benzo[e]indol-3-iumyl]propanoate IUPAC Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]propanoate Traditional Name: 3-[2-[(E)-2-[(3E)-3-[(2E)-2-[3-(2-carboxyethyl)-1,1-dimethyl-benz[e]indol-2-ylidene]ethylidene]-2-chloro-cyclohexen-1-yl]vinyl]-1,1-dimethyl-benz[e]indol-3-ium-3-yl]propionate Formula: C44H43ClN2O4 MolecularWeight: 699.27622

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCC(=O)[O-])C=CC4=C(C(=CC=C5C(C6=C(N5CCC(=O)O)C=CC7=CC=CC=C76)(C)C)CCC4)Cl)C

Isomeric SMILES

CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCC(=O)[O-])/C=C/C4=C(/C(=C/C=C/5\C(C6=C(N5CCC(=O)O)C=CC7=CC=CC=C76)(C)C)/CCC4)Cl)C

InChI

InChI=1S/C44H43ClN2O4/c1-43(2)36(46(26-24-38(48)49)34-20-16-28-10-5-7-14-32(28)40(34)43)22-18-30-12-9-13-31(42(30)45)19-23-37-44(3,4)41-33-15-8-6-11-29(33)17-21-35(41)47(37)27-25-39(50)51/h5-8,10-11,14-23H,9,12-13,24-27H2,1-4H3,(H-,48,49,50,51)