[2-[2-[2-[bis(carboxymethyl)amino]-5-methyl-phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium chloride

Systemtic Name: [2-[2-[2-[bis(carboxymethyl)amino]-5-methyl-phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium chloride Openeye Name: [2-[2-[2-[bis(carboxymethyl)amino]-5-methyl-phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)ammonium chloride CAS Name: [2-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-4-[3,6-bis(dimethylamino)-9-xanthenylidene]-1-cyclohexa-2,5-dienylidene]-bis(carboxymethyl)ammonium chloride IUPAC Name: [2-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-4-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)azanium chloride Traditional Name: [2-[2-[2-[bis(carboxymethyl)amino]-5-methyl-phenoxy]ethoxy]-4-[3,6-bis(dimethylamino)xanthen-9-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(carboxymethyl)ammonium chloride Formula: C40H43ClN4O11 MolecularWeight: 791.24262

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC(=C3C4=C(C=C(C=C4)N(C)C)OC5=C3C=CC(=C5)N(C)C)C=CC2=[N+](CC(=O)O)CC(=O)O.[Cl-]

Isomeric SMILES

CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=CC(=C3C4=C(C=C(C=C4)N(C)C)OC5=C3C=CC(=C5)N(C)C)C=CC2=[N+](CC(=O)O)CC(=O)O.[Cl-]

InChI

InChI=1S/C40H42N4O11.ClH/c1-24-6-12-30(43(20-36(45)46)21-37(47)48)34(16-24)53-14-15-54-35-17-25(7-13-31(35)44(22-38(49)50)23-39(51)52)40-28-10-8-26(41(2)3)18-32(28)55-33-19-27(42(4)5)9-11-29(33)40;/h6-13,16-19H,14-15,20-23H2,1-5H3,(H3-,45,46,47,48,49,50,51,52);1H