2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid

C27H53N2O3+ — CID 122610917

About 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid

2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid (PubChem CID 122610917) has the molecular formula C27H53N2O3+ and a molecular weight of 453.73 g/mol. Its IUPAC name is 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
• PubChem CID: 122610917
• Molecular Formula: C27H53N2O3+
• Molecular Weight: 453.73 g/mol
• Exact Mass: 453.41
• IUPAC Name: 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
• SMILES: CCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCCCO)CC(=O)O
• InChI: InChI=1S/C27H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-28-21-23-29(26,25-27(31)32)22-18-19-24-30/h30H,2-25H2,1H3/p+1
• InChIKey: NKCYJQWNTNEDOR-UHFFFAOYSA-O
• XLogP: 6.72
• TPSA: 69.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 23
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.73
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?

The IUPAC name of 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid (CID 122610917) is 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid.

What is the SMILES notation for 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?

The canonical SMILES for 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid is CCCCCCCCCCCCCCCCCCC1=NCC[N+]1(CCCCO)CC(=O)O.

What is the InChIKey of 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?

The InChIKey is NKCYJQWNTNEDOR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-28-21-23-29(26,25-27(31)32)22-18-19-24-30/h30H,2-25H2,1H3/p+1.

What are the key properties of 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?

2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid has a molecular weight of 453.73 g/mol, XLogP of 6.72, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4-hydroxybutyl)-2-octadecyl-4,5-dihydroimidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 122610917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).