2-[(E)-[(3S,3aS,7E)-5-methyl-3-phenyl-7-(phenylmethylidene)-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridine-2,5-diium-2-ylidene]-azanyl-methyl]sulfanylethanamine dichloride

Systemtic Name: 2-[(E)-[(3S,3aS,7E)-5-methyl-3-phenyl-7-(phenylmethylidene)-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridine-2,5-diium-2-ylidene]-azanyl-methyl]sulfanylethanamine dichloride Openeye Name: 2-[(E)-[(3S,3aS,7E)-7-benzylidene-5-methyl-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridine-2,5-diium-2-ylidene]-amino-methyl]sulfanylethanamine dichloride CAS Name: 2-[[(E)-[(3S,3aS,7E)-5-methyl-3-phenyl-7-(phenylmethylene)-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridine-2,5-diium-2-ylidene]-aminomethyl]thio]ethanamine dichloride IUPAC Name: 2-[(E)-[(3S,3aS,7E)-7-benzylidene-5-methyl-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridine-2,5-diium-2-ylidene]-aminomethyl]sulfanylethanamine dichloride Traditional Name: [(E)-[(3S,3aS,7E)-7-benzal-5-methyl-3-phenyl-3a,4,5,6-tetrahydro-3H-pyrazolo[4,3-c]pyridine-2,5-diium-2-ylidene]-(2-aminoethylthio)methyl]amine dichloride Formula: C23H29Cl2N5S MolecularWeight: 478.48086

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CC2C([N+](=C(N)SCCN)N=C2C(=CC3=CC=CC=C3)C1)C4=CC=CC=C4.[Cl-].[Cl-]

Isomeric SMILES

C[NH+]1C[C@H]2[C@H](/[N+](=C(/N)\SCCN)/N=C2/C(=C/C3=CC=CC=C3)/C1)C4=CC=CC=C4.[Cl-].[Cl-]

InChI

InChI=1S/C23H27N5S.2ClH/c1-27-15-19(14-17-8-4-2-5-9-17)21-20(16-27)22(18-10-6-3-7-11-18)28(26-21)23(25)29-13-12-24;;/h2-11,14,20,22,25H,12-13,15-16,24H2,1H3;2*1H/b19-14+;;/t20-,22-;;/m1../s1