1-[4-(4-nitrophenyl)-1,3-dithiol-2-ylidene]piperidin-1-ium sulfate

Systemtic Name: 1-[4-(4-nitrophenyl)-1,3-dithiol-2-ylidene]piperidin-1-ium sulfate Openeye Name: 1-[4-(4-nitrophenyl)-1,3-dithiol-2-ylidene]piperidin-1-ium sulfate CAS Name: 1-[4-(4-nitrophenyl)-1,3-dithiol-2-ylidene]piperidin-1-ium sulfate IUPAC Name: 1-[4-(4-nitrophenyl)-1,3-dithiol-2-ylidene]piperidin-1-ium sulfate Traditional Name: 1-[4-(4-nitrophenyl)-1,3-dithiol-2-ylidene]piperidin-1-ium sulfate Formula: C28H30N4O8S5 MolecularWeight: 710.8848

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[N+](=C2SC=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CC1.C1CC[N+](=C2SC=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CC1.[O-]S(=O)(=O)[O-]

Isomeric SMILES

C1CC[N+](=C2SC=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CC1.C1CC[N+](=C2SC=C(S2)C3=CC=C(C=C3)[N+](=O)[O-])CC1.[O-]S(=O)(=O)[O-]

InChI

InChI=1S/2C14H15N2O2S2.H2O4S/c2*17-16(18)12-6-4-11(5-7-12)13-10-19-14(20-13)15-8-2-1-3-9-15;1-5(2,3)4/h2*4-7,10H,1-3,8-9H2;(H2,1,2,3,4)/q2*+1;/p-2