2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid

C29H54N3O2+ — CID 101325982

IUPAC2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCC/C=C/CCCCCCCCC1=NC=C[N+]1(CC(=O)O)C(C)N
InChIInChI=1S/C29H53N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-24-25-32(28,27(2)30)26-29(33)34/h14-15,24-25,27H,3-13,16-23,26,30H2,1-2H3/p+1/b15-14+
InChIKeyFJHZSZWGFJZPLL-CCEZHUSRSA-O
MW476.77 g/mol
LogP8.06
Rot. Bonds23

About 2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid

2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid (PubChem CID 101325982) has the molecular formula C29H54N3O2+ and a molecular weight of 476.77 g/mol. Its IUPAC name is 2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid
PubChem CID101325982
Molecular FormulaC29H54N3O2+
Molecular Weight476.77 g/mol
Exact Mass476.42
IUPAC Name2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCC/C=C/CCCCCCCCC1=NC=C[N+]1(CC(=O)O)C(C)N
InChIInChI=1S/C29H53N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-24-25-32(28,27(2)30)26-29(33)34/h14-15,24-25,27H,3-13,16-23,26,30H2,1-2H3/p+1/b15-14+
InChIKeyFJHZSZWGFJZPLL-CCEZHUSRSA-O
XLogP8.06
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.77
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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)-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)-pentadec-4-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325739
2-[1-(1-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325910
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-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid (CID 101325982) is 2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid is CCCCCCCCCCCC/C=C/CCCCCCCCC1=NC=C[N+]1(CC(=O)O)C(C)N.
What is the InChIKey of 2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid?
The InChIKey is FJHZSZWGFJZPLL-CCEZHUSRSA-O. The full InChI is InChI=1S/C29H53N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-31-24-25-32(28,27(2)30)26-29(33)34/h14-15,24-25,27H,3-13,16-23,26,30H2,1-2H3/p+1/b15-14+.
What are the key properties of 2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid?
2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid has a molecular weight of 476.77 g/mol, XLogP of 8.06, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-aminoethyl)-2-[(E)-docos-9-enyl]imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 101325982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).