1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxidanylidene-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium

Systemtic Name: 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxidanylidene-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium Openeye Name: 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)ammonium CAS Name: 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-[2-(1-piperazine-1,4-diiumyl)ethyl]ammonium IUPAC Name: 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-oxo-3-propyl-4H-pyrazol-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)azanium Traditional Name: 1-[(4R)-1-(1,3-benzothiazol-2-yl)-5-keto-3-propyl-2-pyrazolin-4-yl]ethylidene-(2-piperazine-1,4-diium-1-ylethyl)ammonium Formula: C21H31N6OS+3 MolecularWeight: 415.57544

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Descriptors Computed from Structure

Canonical SMILES:

CCCC1=NN(C(=O)C1C(=[NH+]CC[NH+]2CC[NH2+]CC2)C)C3=NC4=CC=CC=C4S3

Isomeric SMILES

CCCC1=NN(C(=O)[C@@H]1C(=[NH+]CC[NH+]2CC[NH2+]CC2)C)C3=NC4=CC=CC=C4S3

InChI

InChI=1S/C21H28N6OS/c1-3-6-17-19(15(2)23-11-14-26-12-9-22-10-13-26)20(28)27(25-17)21-24-16-7-4-5-8-18(16)29-21/h4-5,7-8,19,22H,3,6,9-14H2,1-2H3/p+3/t19-/m1/s1