methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium

C46H62N8S2+4 — CID 143546620

About methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium

methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium (PubChem CID 143546620) has the molecular formula C46H62N8S2+4 and a molecular weight of 791.19 g/mol. Its IUPAC name is methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium.

Molecular Properties

• Compound Name: methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium
• PubChem CID: 143546620
• Molecular Formula: C46H62N8S2+4
• Molecular Weight: 791.19 g/mol
• Exact Mass: 790.45
• IUPAC Name: methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium
• SMILES: C/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N(C)CCC[n+]2ccn(CCSSCCn3cc[n+](CCCN(C)c4ccc(/C=C/c5cc[n+](C)cc5)cc4)c3)c2)cc1
• InChI: InChI=1S/C46H61N8S2/c1-6-41(21-24-47-2)9-10-42-13-17-45(18-14-42)49(4)25-7-27-51-31-33-53(39-51)35-37-55-56-38-36-54-34-32-52(40-54)28-8-26-50(5)46-19-15-43(16-20-46)11-12-44-22-29-48(3)30-23-44/h6,9-24,29-34,39-40,47H,7-8,25-28,35-38H2,1-5H3/q+3/p+1/b10-9+,24-21-,41-6-
• InChIKey: DAXFAVGMQIVICB-HIUJUHFCSA-O
• XLogP: 6.66
• TPSA: 44.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.19
LogP ≤ 5	6.66
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium?

The IUPAC name of methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium (CID 143546620) is methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium.

What is the SMILES notation for methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium?

The canonical SMILES for methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium is C/C=C(\C=C/[NH2+]C)/C=C/c1ccc(N(C)CCC[n+]2ccn(CCSSCCn3cc[n+](CCCN(C)c4ccc(/C=C/c5cc[n+](C)cc5)cc4)c3)c2)cc1.

What is the InChIKey of methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium?

The InChIKey is DAXFAVGMQIVICB-HIUJUHFCSA-O. The full InChI is InChI=1S/C46H61N8S2/c1-6-41(21-24-47-2)9-10-42-13-17-45(18-14-42)49(4)25-7-27-51-31-33-53(39-51)35-37-55-56-38-36-54-34-32-52(40-54)28-8-26-50(5)46-19-15-43(16-20-46)11-12-44-22-29-48(3)30-23-44/h6,9-24,29-34,39-40,47H,7-8,25-28,35-38H2,1-5H3/q+3/p+1/b10-9+,24-21-,41-6-.

What are the key properties of methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium?

methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium has a molecular weight of 791.19 g/mol, XLogP of 6.66, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[(1Z,3Z)-3-[(E)-2-[4-[methyl-[3-[3-[2-[2-[3-[3-[N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]anilino]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]amino]phenyl]ethenyl]penta-1,3-dienyl]azanium is sourced from PubChem (CID 143546620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).