1-(aminomethyl)-5-ethoxycarbonyl-1-[2-[[3-(2-methoxyphenoxy)-2-oxidanyl-propyl]amino]-2-methyl-propyl]-6-methyl-2-(2-methylpropanoyl)-4-(3-nitrophenyl)-4H-pyridin-1-ium-3-carboxylic acid

Systemtic Name: 1-(aminomethyl)-5-ethoxycarbonyl-1-[2-[[3-(2-methoxyphenoxy)-2-oxidanyl-propyl]amino]-2-methyl-propyl]-6-methyl-2-(2-methylpropanoyl)-4-(3-nitrophenyl)-4H-pyridin-1-ium-3-carboxylic acid Openeye Name: 1-(aminomethyl)-5-ethoxycarbonyl-1-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methyl-propyl]-6-methyl-2-(2-methylpropanoyl)-4-(3-nitrophenyl)-4H-pyridin-1-ium-3-carboxylic acid CAS Name: 1-(aminomethyl)-5-ethoxycarbonyl-1-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-6-methyl-2-(2-methyl-1-oxopropyl)-4-(3-nitrophenyl)-4H-pyridin-1-ium-3-carboxylic acid IUPAC Name: 1-(aminomethyl)-5-ethoxycarbonyl-1-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]-6-methyl-2-(2-methylpropanoyl)-4-(3-nitrophenyl)-4H-pyridin-1-ium-3-carboxylic acid Traditional Name: 1-(aminomethyl)-5-carbethoxy-1-[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methyl-propyl]-2-isobutyryl-6-methyl-4-(3-nitrophenyl)-4H-pyridin-1-ium-3-carboxylic acid Formula: C35H47N4O10+ MolecularWeight: 683.76848

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=C([N+](C(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O)C(=O)C(C)C)(CC(C)(C)NCC(COC3=CC=CC=C3OC)O)CN)C

Isomeric SMILES

CCOC(=O)C1=C([N+](C(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)O)C(=O)C(C)C)(CC(C)(C)NCC(COC3=CC=CC=C3OC)O)CN)C

InChI

InChI=1S/C35H46N4O10/c1-8-48-34(44)28-22(4)39(20-36,19-35(5,6)37-17-25(40)18-49-27-15-10-9-14-26(27)47-7)31(32(41)21(2)3)30(33(42)43)29(28)23-12-11-13-24(16-23)38(45)46/h9-16,21,25,29,37,40H,8,17-20,36H2,1-7H3/p+1