2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]-1-methyl-piperidine-4-carboxylic acid

Systemtic Name: 2-[[1-[bis(azanyl)methylideneamino]-4-chloranyl-isoquinolin-7-yl]sulfonylamino]-1-methyl-piperidine-4-carboxylic acid Openeye Name: 2-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]-1-methyl-piperidine-4-carboxylic acid CAS Name: 2-[[4-chloro-1-(diaminomethylideneamino)-7-isoquinolinyl]sulfonylamino]-1-methyl-4-piperidinecarboxylic acid IUPAC Name: 2-[[4-chloro-1-(diaminomethylideneamino)isoquinolin-7-yl]sulfonylamino]-1-methylpiperidine-4-carboxylic acid Traditional Name: 2-[(4-chloro-1-guanidino-7-isoquinolyl)sulfonylamino]-1-methyl-isonipecotic acid Formula: C17H21ClN6O4S MolecularWeight: 440.90444

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCC(CC1NS(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl)C(=O)O

Isomeric SMILES

CN1CCC(CC1NS(=O)(=O)C2=CC3=C(C=C2)C(=CN=C3N=C(N)N)Cl)C(=O)O

InChI

InChI=1S/C17H21ClN6O4S/c1-24-5-4-9(16(25)26)6-14(24)23-29(27,28)10-2-3-11-12(7-10)15(22-17(19)20)21-8-13(11)18/h2-3,7-9,14,23H,4-6H2,1H3,(H,25,26)(H4,19,20,21,22)