4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-yl-piperidin-1-ium-1-carboxylic acid

Systemtic Name: 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-yl-piperidin-1-ium-1-carboxylic acid Openeye Name: 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-(4-pyridyl)piperidin-1-ium-1-carboxylic acid CAS Name: 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-yl-1-piperidin-1-iumcarboxylic acid IUPAC Name: 4-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid Traditional Name: 4-[2-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)sulfonyl]ethyl]-1-(4-pyridyl)piperidin-1-ium-1-carboxylic acid Formula: C23H30N5O4S+ MolecularWeight: 472.5804

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+](CCC1CCS(=O)(=O)C2=CC3=C(CCN(C3)C(=N)N)C=C2)(C4=CC=NC=C4)C(=O)O

Isomeric SMILES

C1C[N+](CCC1CCS(=O)(=O)C2=CC3=C(CCN(C3)C(=N)N)C=C2)(C4=CC=NC=C4)C(=O)O

InChI

InChI=1S/C23H29N5O4S/c24-22(25)27-11-5-18-1-2-21(15-19(18)16-27)33(31,32)14-8-17-6-12-28(13-7-17,23(29)30)20-3-9-26-10-4-20/h1-4,9-10,15,17H,5-8,11-14,16H2,(H3-,24,25,29,30)/p+1