1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium

C34H46N4+4 — CID 101013957

About 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 101013957) has the molecular formula C34H46N4+4 and a molecular weight of 510.77 g/mol. Its IUPAC name is 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
• PubChem CID: 101013957
• Molecular Formula: C34H46N4+4
• Molecular Weight: 510.77 g/mol
• Exact Mass: 510.37
• IUPAC Name: 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium
• SMILES: C[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C34H46N4/c1-35-23-13-31(14-24-35)33-17-27-37(28-18-33)21-11-9-7-5-3-4-6-8-10-12-22-38-29-19-34(20-30-38)32-15-25-36(2)26-16-32/h13-20,23-30H,3-12,21-22H2,1-2H3/q+4
• InChIKey: FFLBRSXPXGPIJT-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 15.52 Ų
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.77
LogP ≤ 5	5.85
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The IUPAC name of 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 101013957) is 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium.

What is the SMILES notation for 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The canonical SMILES for 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium is C[n+]1ccc(-c2cc[n+](CCCCCCCCCCCC[n+]3ccc(-c4cc[n+](C)cc4)cc3)cc2)cc1.

What is the InChIKey of 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The InChIKey is FFLBRSXPXGPIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N4/c1-35-23-13-31(14-24-35)33-17-27-37(28-18-33)21-11-9-7-5-3-4-6-8-10-12-22-38-29-19-34(20-30-38)32-15-25-36(2)26-16-32/h13-20,23-30H,3-12,21-22H2,1-2H3/q+4.

What are the key properties of 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium?

1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 510.77 g/mol, XLogP of 5.85, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-4-[1-[12-[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]dodecyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 101013957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).