2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid

C16H27N2O4+ — CID 23002815

IUPAC2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid
SMILESCCCCCCCCC1=NC=C[N+]1(CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C16H26N2O4/c1-3-4-5-6-7-8-9-14-17-10-11-18(14,12-15(19)20)13(2)16(21)22/h10-11,13H,3-9,12H2,1-2H3,(H-,19,20,21,22)/p+1
InChIKeyZYWRVXSIPMEOJO-UHFFFAOYSA-O
MW311.40 g/mol
LogP2.99
Rot. Bonds11

About 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid

2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid (PubChem CID 23002815) has the molecular formula C16H27N2O4+ and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid
PubChem CID23002815
Molecular FormulaC16H27N2O4+
Molecular Weight311.40 g/mol
Exact Mass311.20
IUPAC Name2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid
SMILESCCCCCCCCC1=NC=C[N+]1(CC(=O)O)C(C)C(=O)O
InChIInChI=1S/C16H26N2O4/c1-3-4-5-6-7-8-9-14-17-10-11-18(14,12-15(19)20)13(2)16(21)22/h10-11,13H,3-9,12H2,1-2H3,(H-,19,20,21,22)/p+1
InChIKeyZYWRVXSIPMEOJO-UHFFFAOYSA-O
XLogP2.99
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-aminoethyl)-2-decylimidazol-1-ium-1-yl]acetic acid
CID 101325533
2-[1-(1-aminoethyl)-2-[(E)-heptadec-5-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325798
2-[1-(1-aminoethyl)-2-[(E)-hexadec-5-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325768
2-[1-(1-aminoethyl)-2-[(E)-tricos-6-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326021
2-[1-(1-aminoethyl)-2-[(E)-pentadec-9-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325744
2-[1-(1-aminoethyl)-2-[(E)-icos-10-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325905
2-[1-(1-aminoethyl)-2-[(E)-tricos-9-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326024
2-[1-(1-aminoethyl)-2-[(E)-nonadec-6-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325865
2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325982
2-[1-(1-aminoethyl)-2-[(E)-tetradec-9-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325718
2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325937
2-[1-(1-aminoethyl)-2-[(E)-heptadec-4-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325797

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid?
The IUPAC name of 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid (CID 23002815) is 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid is CCCCCCCCC1=NC=C[N+]1(CC(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid?
The InChIKey is ZYWRVXSIPMEOJO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H26N2O4/c1-3-4-5-6-7-8-9-14-17-10-11-18(14,12-15(19)20)13(2)16(21)22/h10-11,13H,3-9,12H2,1-2H3,(H-,19,20,21,22)/p+1.
What are the key properties of 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid?
2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid has a molecular weight of 311.40 g/mol, XLogP of 2.99, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-2-octylimidazol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 23002815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).