5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-(cyclopropylmethyl)-2,3-dimethoxy-4-oxidanylidene-7-(2-phenylethynyl)-1-propyl-2H-quinolin-1-ium-3-carboxylic acid

Systemtic Name: 5-[[2,4-bis(azanyl)pyrimidin-5-yl]methyl]-1-(cyclopropylmethyl)-2,3-dimethoxy-4-oxidanylidene-7-(2-phenylethynyl)-1-propyl-2H-quinolin-1-ium-3-carboxylic acid Openeye Name: 1-(cyclopropylmethyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-4-oxo-7-(2-phenylethynyl)-1-propyl-2H-quinolin-1-ium-3-carboxylic acid CAS Name: 1-(cyclopropylmethyl)-5-[(2,4-diamino-5-pyrimidinyl)methyl]-2,3-dimethoxy-4-oxo-7-(2-phenylethynyl)-1-propyl-2H-quinolin-1-ium-3-carboxylic acid IUPAC Name: 1-(cyclopropylmethyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxy-4-oxo-7-(2-phenylethynyl)-1-propyl-2H-quinolin-1-ium-3-carboxylic acid Traditional Name: 1-(cyclopropylmethyl)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-4-keto-2,3-dimethoxy-7-(2-phenylethynyl)-1-propyl-2H-quinolin-1-ium-3-carboxylic acid Formula: C32H36N5O5+ MolecularWeight: 570.65874

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(C(C(C(=O)C2=C(C=C(C=C21)C#CC3=CC=CC=C3)CC4=CN=C(N=C4N)N)(C(=O)O)OC)OC)CC5CC5

Isomeric SMILES

CCC[N+]1(C(C(C(=O)C2=C(C=C(C=C21)C#CC3=CC=CC=C3)CC4=CN=C(N=C4N)N)(C(=O)O)OC)OC)CC5CC5

InChI

InChI=1S/C32H35N5O5/c1-4-14-37(19-21-11-12-21)25-16-22(13-10-20-8-6-5-7-9-20)15-23(17-24-18-35-31(34)36-28(24)33)26(25)27(38)32(42-3,30(39)40)29(37)41-2/h5-9,15-16,18,21,29H,4,11-12,14,17,19H2,1-3H3,(H4-,33,34,35,36,39,40)/p+1