N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride

C59H118ClN3 — CID 170714898

About N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride

N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride (PubChem CID 170714898) has the molecular formula C59H118ClN3 and a molecular weight of 905.07 g/mol. Its IUPAC name is N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride.

Molecular Properties

• Compound Name: N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride
• PubChem CID: 170714898
• Molecular Formula: C59H118ClN3
• Molecular Weight: 905.07 g/mol
• Exact Mass: 903.90
• IUPAC Name: N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride
• SMILES: CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)NCCn1cc[n+](C)c1C.[Cl-]
• InChI: InChI=1S/C59H118N3.ClH/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45-58(46-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)47-40-41-48-59(50-49-56(5)44-42-43-55(3)4)60-51-52-62-54-53-61(7)57(62)6;/h53-56,58-60H,8-52H2,1-7H3;1H/q+1;/p-1
• InChIKey: JKEKMPLTHIVDSL-UHFFFAOYSA-M
• XLogP: 16.31
• TPSA: 20.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 50
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.07
LogP ≤ 5	16.31
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride?

The IUPAC name of N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride (CID 170714898) is N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride.

What is the SMILES notation for N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride?

The canonical SMILES for N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)CCCCC(CCC(C)CCCC(C)C)NCCn1cc[n+](C)c1C.[Cl-].

What is the InChIKey of N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride?

The InChIKey is JKEKMPLTHIVDSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C59H118N3.ClH/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-45-58(46-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)47-40-41-48-59(50-49-56(5)44-42-43-55(3)4)60-51-52-62-54-53-61(7)57(62)6;/h53-56,58-60H,8-52H2,1-7H3;1H/q+1;/p-1.

What are the key properties of N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride?

N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride has a molecular weight of 905.07 g/mol, XLogP of 16.31, 50 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dimethylimidazol-3-ium-1-yl)ethyl]-2,6-dimethyl-14-octadecyldotriacontan-9-amine chloride is sourced from PubChem (CID 170714898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).