3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium

C24H34N2+2 — CID 24742483

About 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium

3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium (PubChem CID 24742483) has the molecular formula C24H34N2+2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium.

Molecular Properties

• Compound Name: 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium
• PubChem CID: 24742483
• Molecular Formula: C24H34N2+2
• Molecular Weight: 350.55 g/mol
• Exact Mass: 350.27
• IUPAC Name: 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium
• SMILES: Cc1ccc[n+](CCCC/C=C\C=C/CCCC[n+]2cccc(C)c2)c1
• InChI: InChI=1S/C24H34N2/c1-23-15-13-19-25(21-23)17-11-9-7-5-3-4-6-8-10-12-18-26-20-14-16-24(2)22-26/h3-6,13-16,19-22H,7-12,17-18H2,1-2H3/q+2/b5-3-,6-4-
• InChIKey: MPQLLNRPVVWSQZ-GLIMQPGKSA-N
• XLogP: 5.03
• TPSA: 7.76 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	350.55
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium?

The IUPAC name of 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium (CID 24742483) is 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium.

What is the SMILES notation for 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium?

The canonical SMILES for 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium is Cc1ccc[n+](CCCC/C=C\C=C/CCCC[n+]2cccc(C)c2)c1.

What is the InChIKey of 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium?

The InChIKey is MPQLLNRPVVWSQZ-GLIMQPGKSA-N. The full InChI is InChI=1S/C24H34N2/c1-23-15-13-19-25(21-23)17-11-9-7-5-3-4-6-8-10-12-18-26-20-14-16-24(2)22-26/h3-6,13-16,19-22H,7-12,17-18H2,1-2H3/q+2/b5-3-,6-4-.

What are the key properties of 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium?

3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium has a molecular weight of 350.55 g/mol, XLogP of 5.03, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium is sourced from PubChem (CID 24742483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).