3-(2-carbamimidoylisoquinolin-2-ium-7-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid chloride

Systemtic Name: 3-(2-carbamimidoylisoquinolin-2-ium-7-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid chloride Openeye Name: 3-(2-carbamimidoylisoquinolin-2-ium-7-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid chloride CAS Name: 3-(2-carbamimidoyl-7-isoquinolin-2-iumyl)-2-[4-[[1-(1-iminoethyl)-3-pyrrolidinyl]oxy]phenyl]propanoic acid chloride IUPAC Name: 3-(2-carbamimidoylisoquinolin-2-ium-7-yl)-2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propanoic acid chloride Traditional Name: 2-[4-(1-acetimidoylpyrrolidin-3-yl)oxyphenyl]-3-(2-amidinoisoquinolin-2-ium-7-yl)propionic acid chloride Formula: C25H28ClN5O3 MolecularWeight: 481.97452

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Descriptors Computed from Structure

Canonical SMILES:

CC(=N)N1CCC(C1)OC2=CC=C(C=C2)C(CC3=CC4=C(C=C3)C=C[N+](=C4)C(=N)N)C(=O)O.[Cl-]

Isomeric SMILES

CC(=N)N1CCC(C1)OC2=CC=C(C=C2)C(CC3=CC4=C(C=C3)C=C[N+](=C4)C(=N)N)C(=O)O.[Cl-]

InChI

InChI=1S/C25H27N5O3.ClH/c1-16(26)29-11-9-22(15-29)33-21-6-4-19(5-7-21)23(24(31)32)13-17-2-3-18-8-10-30(25(27)28)14-20(18)12-17;/h2-8,10,12,14,22-23,26H,9,11,13,15H2,1H3,(H3-,27,28,31,32);1H