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

Systemtic Name: 2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-yl-piperidin-1-ium-1-carboxylic acid Openeye Name: 2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-(4-pyridyl)piperidin-1-ium-1-carboxylic acid CAS Name: 2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)thio]ethyl]-1-pyridin-4-yl-1-piperidin-1-iumcarboxylic acid IUPAC Name: 2-[2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)sulfanyl]ethyl]-1-pyridin-4-ylpiperidin-1-ium-1-carboxylic acid Traditional Name: 2-[2-[(2-amidino-3,4-dihydro-1H-isoquinolin-7-yl)thio]ethyl]-1-(4-pyridyl)piperidin-1-ium-1-carboxylic acid Formula: C23H30N5O2S+ MolecularWeight: 440.5816

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[N+](C(C1)CCSC2=CC3=C(CCN(C3)C(=N)N)C=C2)(C4=CC=NC=C4)C(=O)O

Isomeric SMILES

C1CC[N+](C(C1)CCSC2=CC3=C(CCN(C3)C(=N)N)C=C2)(C4=CC=NC=C4)C(=O)O

InChI

InChI=1S/C23H29N5O2S/c24-22(25)27-12-8-17-4-5-21(15-18(17)16-27)31-14-9-19-3-1-2-13-28(19,23(29)30)20-6-10-26-11-7-20/h4-7,10-11,15,19H,1-3,8-9,12-14,16H2,(H3-,24,25,29,30)/p+1