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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCS(=O)(=O)N1C(CC2=CC=CC=C2C1OCCCON=C(N)N)C(=O)O

Isomeric SMILES

CCCCS(=O)(=O)N1C(CC2=CC=CC=C2C1OCCCON=C(N)N)C(=O)O

InChI

InChI=1S/C18H28N4O6S/c1-2-3-11-29(25,26)22-15(17(23)24)12-13-7-4-5-8-14(13)16(22)27-9-6-10-28-21-18(19)20/h4-5,7-8,15-16H,2-3,6,9-12H2,1H3,(H,23,24)(H4,19,20,21)