3-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-5-prop-2-enyl-benzo[b][1,4]benzothiazepin-6-one

Systemtic Name: 3-[4-(phenylmethyl)piperazin-4-ium-1-yl]carbonyl-5-prop-2-enyl-benzo[b][1,4]benzothiazepin-6-one Openeye Name: 5-allyl-3-(4-benzylpiperazin-4-ium-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one CAS Name: 3-[oxo-[4-(phenylmethyl)-1-piperazin-4-iumyl]methyl]-5-prop-2-enyl-6-benzo[b][1,4]benzothiazepinone IUPAC Name: 3-(4-benzylpiperazin-4-ium-1-carbonyl)-5-prop-2-enylbenzo[b][1,4]benzothiazepin-6-one Traditional Name: 5-allyl-3-(4-benzylpiperazin-4-ium-1-carbonyl)benzo[b][1,4]benzothiazepin-6-one Formula: C28H28N3O2S+ MolecularWeight: 470.60582

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C2=C(C=CC(=C2)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4)SC5=CC=CC=C5C1=O

Isomeric SMILES

C=CCN1C2=C(C=CC(=C2)C(=O)N3CC[NH+](CC3)CC4=CC=CC=C4)SC5=CC=CC=C5C1=O

InChI

InChI=1S/C28H27N3O2S/c1-2-14-31-24-19-22(12-13-26(24)34-25-11-7-6-10-23(25)28(31)33)27(32)30-17-15-29(16-18-30)20-21-8-4-3-5-9-21/h2-13,19H,1,14-18,20H2/p+1