2-[1-azanyl-5-[2,3-bis(oxidanyl)propyl]-3-methoxycarbonyl-1,6-dimethyl-4,7-bis(oxidanylidene)indol-1-ium-2-yl]prop-2-enoic acid

Systemtic Name: 2-[1-azanyl-5-[2,3-bis(oxidanyl)propyl]-3-methoxycarbonyl-1,6-dimethyl-4,7-bis(oxidanylidene)indol-1-ium-2-yl]prop-2-enoic acid Openeye Name: 2-[1-amino-5-(2,3-dihydroxypropyl)-3-methoxycarbonyl-1,6-dimethyl-4,7-dioxo-indol-1-ium-2-yl]prop-2-enoic acid CAS Name: 2-[1-amino-5-(2,3-dihydroxypropyl)-3-methoxycarbonyl-1,6-dimethyl-4,7-dioxo-2-indol-1-iumyl]-2-propenoic acid IUPAC Name: 2-[1-amino-5-(2,3-dihydroxypropyl)-3-methoxycarbonyl-1,6-dimethyl-4,7-dioxoindol-1-ium-2-yl]prop-2-enoic acid Traditional Name: 2-(1-amino-3-carbomethoxy-5-glyceryl-4,7-diketo-1,6-dimethyl-indol-1-ium-2-yl)acrylic acid Formula: C18H21N2O8+ MolecularWeight: 393.36794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C2=C(C1=O)[N+](C(=C2C(=O)OC)C(=C)C(=O)O)(C)N)CC(CO)O

Isomeric SMILES

CC1=C(C(=O)C2=C(C1=O)[N+](C(=C2C(=O)OC)C(=C)C(=O)O)(C)N)CC(CO)O

InChI

InChI=1S/C18H20N2O8/c1-7-10(5-9(22)6-21)16(24)11-12(18(27)28-4)13(8(2)17(25)26)20(3,19)14(11)15(7)23/h9,21-22H,2,5-6,19H2,1,3-4H3/p+1