1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride

C84H109Cl3N10O2S6 — CID 159266801

About 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride

1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride (PubChem CID 159266801) has the molecular formula C84H109Cl3N10O2S6 and a molecular weight of 1589.62 g/mol. Its IUPAC name is 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride.

Molecular Properties

• Compound Name: 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride
• PubChem CID: 159266801
• Molecular Formula: C84H109Cl3N10O2S6
• Molecular Weight: 1589.62 g/mol
• Exact Mass: 1586.61
• IUPAC Name: 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride
• SMILES: C1CCNCC1.CN(CCSSCCN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1)c1ccc(/C=C/c2cccc[n+]2C)cc1.CN(CCSSCCN(C)c1ccc(C=O)cc1)c1ccc(C=O)cc1.CN(CCSSCCN(C)c1ccccc1)c1ccccc1.Cc1cccc[n+]1C.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C34H40N4S2.C20H24N2O2S2.C18H24N2S2.C7H10N.C5H11N.3ClH/c1-35-23-7-5-9-31(35)17-11-29-13-19-33(20-14-29)37(3)25-27-39-40-28-26-38(4)34-21-15-30(16-22-34)12-18-32-10-6-8-24-36(32)2;1-21(19-7-3-17(15-23)4-8-19)11-13-25-26-14-12-22(2)20-9-5-18(16-24)6-10-20;1-19(17-9-5-3-6-10-17)13-15-21-22-16-14-20(2)18-11-7-4-8-12-18;1-7-5-3-4-6-8(7)2;1-2-4-6-5-3-1;;;/h5-24H,25-28H2,1-4H3;3-10,15-16H,11-14H2,1-2H3;3-12H,13-16H2,1-2H3;3-6H,1-2H3;6H,1-5H2;3*1H/q+2;;;+1;;;;/p-3
• InChIKey: JLGUJTDGZOJEMX-UHFFFAOYSA-K
• XLogP: 8.13
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 33
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1589.62
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride?

The IUPAC name of 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride (CID 159266801) is 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride.

What is the SMILES notation for 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride?

The canonical SMILES for 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride is C1CCNCC1.CN(CCSSCCN(C)c1ccc(/C=C/c2cccc[n+]2C)cc1)c1ccc(/C=C/c2cccc[n+]2C)cc1.CN(CCSSCCN(C)c1ccc(C=O)cc1)c1ccc(C=O)cc1.CN(CCSSCCN(C)c1ccccc1)c1ccccc1.Cc1cccc[n+]1C.[Cl-].[Cl-].[Cl-].

What is the InChIKey of 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride?

The InChIKey is JLGUJTDGZOJEMX-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H40N4S2.C20H24N2O2S2.C18H24N2S2.C7H10N.C5H11N.3ClH/c1-35-23-7-5-9-31(35)17-11-29-13-19-33(20-14-29)37(3)25-27-39-40-28-26-38(4)34-21-15-30(16-22-34)12-18-32-10-6-8-24-36(32)2;1-21(19-7-3-17(15-23)4-8-19)11-13-25-26-14-12-22(2)20-9-5-18(16-24)6-10-20;1-19(17-9-5-3-6-10-17)13-15-21-22-16-14-20(2)18-11-7-4-8-12-18;1-7-5-3-4-6-8(7)2;1-2-4-6-5-3-1;;;/h5-24H,25-28H2,1-4H3;3-10,15-16H,11-14H2,1-2H3;3-12H,13-16H2,1-2H3;3-6H,1-2H3;6H,1-5H2;3*1H/q+2;;;+1;;;;/p-3.

What are the key properties of 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride?

1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride has a molecular weight of 1589.62 g/mol, XLogP of 8.13, 33 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethylpyridin-1-ium;4-[2-[2-(4-formyl-N-methylanilino)ethyldisulfanyl]ethyl-methylamino]benzaldehyde;N-methyl-N-[2-[2-(N-methylanilino)ethyldisulfanyl]ethyl]aniline;N-methyl-N-[2-[2-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]anilino]ethyldisulfanyl]ethyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline;piperidine;trichloride is sourced from PubChem (CID 159266801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).