2-[(E)-[(3S,3aS,7E)-5-methyl-3-phenyl-7-(phenylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-ium-2-ylidene]-azanyl-methyl]sulfanylethanamine

Systemtic Name: 2-[(E)-[(3S,3aS,7E)-5-methyl-3-phenyl-7-(phenylmethylidene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-ium-2-ylidene]-azanyl-methyl]sulfanylethanamine Openeye Name: 2-[(E)-[(3S,3aS,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-ium-2-ylidene]-amino-methyl]sulfanylethanamine CAS Name: 2-[[(E)-[(3S,3aS,7E)-5-methyl-3-phenyl-7-(phenylmethylene)-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-ium-2-ylidene]-aminomethyl]thio]ethanamine IUPAC Name: 2-[(E)-[(3S,3aS,7E)-7-benzylidene-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-ium-2-ylidene]-aminomethyl]sulfanylethanamine Traditional Name: [(E)-[(3S,3aS,7E)-7-benzal-5-methyl-3-phenyl-3,3a,4,6-tetrahydropyrazolo[4,3-c]pyridin-2-ium-2-ylidene]-(2-aminoethylthio)methyl]amine Formula: C23H28N5S+ MolecularWeight: 406.56692

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC2C([N+](=C(N)SCCN)N=C2C(=CC3=CC=CC=C3)C1)C4=CC=CC=C4

Isomeric SMILES

CN1C[C@H]2[C@H](/[N+](=C(/N)\SCCN)/N=C2/C(=C/C3=CC=CC=C3)/C1)C4=CC=CC=C4

InChI

InChI=1S/C23H27N5S/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/p+1/b19-14+/t20-,22-/m1/s1