tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate

C34H61N2O2+ — CID 69256464

About tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate

tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate (PubChem CID 69256464) has the molecular formula C34H61N2O2+ and a molecular weight of 529.87 g/mol. Its IUPAC name is tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate
• PubChem CID: 69256464
• Molecular Formula: C34H61N2O2+
• Molecular Weight: 529.87 g/mol
• Exact Mass: 529.47
• IUPAC Name: tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate
• SMILES: CCCCCCCCC=CCCCCCCCCC(CCCCNC(=O)OC(C)(C)C)c1cc[n+](C)cc1
• InChI: InChI=1S/C34H60N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31(32-26-29-36(5)30-27-32)25-22-23-28-35-33(37)38-34(2,3)4/h13-14,26-27,29-31H,6-12,15-25,28H2,1-5H3/p+1
• InChIKey: GNBNKQLBLABXJQ-UHFFFAOYSA-O
• XLogP: 9.72
• TPSA: 42.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.87
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate?

The IUPAC name of tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate (CID 69256464) is tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate?

The canonical SMILES for tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate is CCCCCCCCC=CCCCCCCCCC(CCCCNC(=O)OC(C)(C)C)c1cc[n+](C)cc1.

What is the InChIKey of tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate?

The InChIKey is GNBNKQLBLABXJQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H60N2O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-31(32-26-29-36(5)30-27-32)25-22-23-28-35-33(37)38-34(2,3)4/h13-14,26-27,29-31H,6-12,15-25,28H2,1-5H3/p+1.

What are the key properties of tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate?

tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate has a molecular weight of 529.87 g/mol, XLogP of 9.72, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(1-methylpyridin-1-ium-4-yl)tricos-14-enyl]carbamate is sourced from PubChem (CID 69256464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).