carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid

C29H59N3O5+2 — CID 173014146

About carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid

carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid (PubChem CID 173014146) has the molecular formula C29H59N3O5+2 and a molecular weight of 529.81 g/mol. Its IUPAC name is carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid.

Molecular Properties

• Compound Name: carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
• PubChem CID: 173014146
• Molecular Formula: C29H59N3O5+2
• Molecular Weight: 529.81 g/mol
• Exact Mass: 529.44
• IUPAC Name: carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid
• SMILES: CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC(=O)O)C(C)O.C[N+](C)(C)CC(=O)O
• InChI: InChI=1S/C24H46N2O3.C5H11NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-25-19-20-26(23,22(2)27)21-24(28)29;1-6(2,3)4-5(7)8/h22,27H,3-21H2,1-2H3;4H2,1-3H3/p+2
• InChIKey: JLIHLEVQAKTRIR-UHFFFAOYSA-P
• XLogP: 5.68
• TPSA: 107.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.81
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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 carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?

The IUPAC name of carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid (CID 173014146) is carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid.

What is the SMILES notation for carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?

The canonical SMILES for carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid is CCCCCCCCCCCCCCCCCC1=NCC[N+]1(CC(=O)O)C(C)O.C[N+](C)(C)CC(=O)O.

What is the InChIKey of carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?

The InChIKey is JLIHLEVQAKTRIR-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H46N2O3.C5H11NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-25-19-20-26(23,22(2)27)21-24(28)29;1-6(2,3)4-5(7)8/h22,27H,3-21H2,1-2H3;4H2,1-3H3/p+2.

What are the key properties of carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid?

carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid has a molecular weight of 529.81 g/mol, XLogP of 5.68, 21 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for carboxymethyl(trimethyl)azanium;2-[2-heptadecyl-1-(1-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 173014146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).