4-(benzotriazol-1-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-ium

Systemtic Name: 4-(benzotriazol-1-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-ium Openeye Name: 4-(benzotriazol-1-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-ium CAS Name: 4-(1-benzotriazolylmethyl)-9-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-ium IUPAC Name: 4-(benzotriazol-1-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-ium Traditional Name: 4-(benzotriazol-1-ylmethyl)-9-methyl-2,3,4,5-tetrahydro-1,4-benzothiazepin-4-ium Formula: C17H19N4S+ MolecularWeight: 311.42456

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC2=C1SCC[NH+](C2)CN3C4=CC=CC=C4N=N3

Isomeric SMILES

CC1=CC=CC2=C1SCC[NH+](C2)CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C17H18N4S/c1-13-5-4-6-14-11-20(9-10-22-17(13)14)12-21-16-8-3-2-7-15(16)18-19-21/h2-8H,9-12H2,1H3/p+1