N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline

C50H70N8S2+4 — CID 140586741

About N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline

N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline (PubChem CID 140586741) has the molecular formula C50H70N8S2+4 and a molecular weight of 847.30 g/mol. Its IUPAC name is N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline.

Molecular Properties

• Compound Name: N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
• PubChem CID: 140586741
• Molecular Formula: C50H70N8S2+4
• Molecular Weight: 847.30 g/mol
• Exact Mass: 846.51
• IUPAC Name: N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline
• SMILES: CN(CCC[n+]1ccn(CCCCSSCCCCn2cc[n+](CCCN(C)c3ccc(/C=C/c4cccc[n+]4C)cc3)c2)c1)C1=CC=C(/C=C/C2=CC=CC[NH+]2C)CC1
• InChI: InChI=1S/C50H69N8S2/c1-51-29-7-5-15-47(51)23-17-45-19-25-49(26-20-45)53(3)31-13-35-57-39-37-55(43-57)33-9-11-41-59-60-42-12-10-34-56-38-40-58(44-56)36-14-32-54(4)50-27-21-46(22-28-50)18-24-48-16-6-8-30-52(48)2/h5-8,15-21,23-27,29,37-40,43-44H,9-14,22,28,30-36,41-42H2,1-4H3/q+3/p+1/b24-18+
• InChIKey: YVSJZAFMLOIJHH-HKOYGPOVSA-O
• XLogP: 7.48
• TPSA: 32.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.30
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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 N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?

The IUPAC name of N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline (CID 140586741) is N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline.

What is the SMILES notation for N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?

The canonical SMILES for N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline is CN(CCC[n+]1ccn(CCCCSSCCCCn2cc[n+](CCCN(C)c3ccc(/C=C/c4cccc[n+]4C)cc3)c2)c1)C1=CC=C(/C=C/C2=CC=CC[NH+]2C)CC1.

What is the InChIKey of N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?

The InChIKey is YVSJZAFMLOIJHH-HKOYGPOVSA-O. The full InChI is InChI=1S/C50H69N8S2/c1-51-29-7-5-15-47(51)23-17-45-19-25-49(26-20-45)53(3)31-13-35-57-39-37-55(43-57)33-9-11-41-59-60-42-12-10-34-56-38-40-58(44-56)36-14-32-54(4)50-27-21-46(22-28-50)18-24-48-16-6-8-30-52(48)2/h5-8,15-21,23-27,29,37-40,43-44H,9-14,22,28,30-36,41-42H2,1-4H3/q+3/p+1/b24-18+.

What are the key properties of N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline?

N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline has a molecular weight of 847.30 g/mol, XLogP of 7.48, 25 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[3-[4-[4-[3-[3-[methyl-[4-[(E)-2-(1-methyl-1,2-dihydropyridin-1-ium-6-yl)ethenyl]cyclohexa-1,3-dien-1-yl]amino]propyl]imidazol-3-ium-1-yl]butyldisulfanyl]butyl]imidazol-1-ium-1-yl]propyl]-4-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]aniline is sourced from PubChem (CID 140586741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).