7-[3-[bis(azanyl)methylideneamino]oxypropoxy]-2-butylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name: 7-[3-[bis(azanyl)methylideneamino]oxypropoxy]-2-butylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Openeye Name: 2-butylsulfonyl-7-(3-guanidinooxypropoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid CAS Name: 2-butylsulfonyl-7-[3-(diaminomethylideneamino)oxypropoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid IUPAC Name: 2-butylsulfonyl-7-[3-(diaminomethylideneamino)oxypropoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Traditional Name: 2-butylsulfonyl-7-(3-guanidinooxypropoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid Formula: C18H28N4O6S MolecularWeight: 428.50312

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Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)N1CC2=C(CC1C(=O)O)C=CC(=C2)OCCCON=C(N)N

Isomeric SMILES

CCCCS(=O)(=O)N1CC2=C(CC1C(=O)O)C=CC(=C2)OCCCON=C(N)N

InChI

InChI=1S/C18H28N4O6S/c1-2-3-9-29(25,26)22-12-14-10-15(27-7-4-8-28-21-18(19)20)6-5-13(14)11-16(22)17(23)24/h5-6,10,16H,2-4,7-9,11-12H2,1H3,(H,23,24)(H4,19,20,21)