2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid

C28H52N3O2+ — CID 101325937

IUPAC2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCCCCCC/C=C/CCCC1=NC=C[N+]1(CC(=O)O)C(C)N
InChIInChI=1S/C28H51N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-23-24-31(27,26(2)29)25-28(32)33/h18-19,23-24,26H,3-17,20-22,25,29H2,1-2H3/p+1/b19-18+
InChIKeyRPQKMRNUJBZYNX-VHEBQXMUSA-O
MW462.74 g/mol
LogP7.67
Rot. Bonds22

About 2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid

2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid (PubChem CID 101325937) has the molecular formula C28H52N3O2+ and a molecular weight of 462.74 g/mol. Its IUPAC name is 2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid
PubChem CID101325937
Molecular FormulaC28H52N3O2+
Molecular Weight462.74 g/mol
Exact Mass462.41
IUPAC Name2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid
SMILESCCCCCCCCCCCCCCCC/C=C/CCCC1=NC=C[N+]1(CC(=O)O)C(C)N
InChIInChI=1S/C28H51N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-23-24-31(27,26(2)29)25-28(32)33/h18-19,23-24,26H,3-17,20-22,25,29H2,1-2H3/p+1/b19-18+
InChIKeyRPQKMRNUJBZYNX-VHEBQXMUSA-O
XLogP7.67
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.74
LogP ≤ 57.67
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)-pentadec-4-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325739
2-[1-(1-aminoethyl)-2-[(E)-heptadec-4-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325797
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)-pentadec-3-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325738

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid (CID 101325937) is 2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid is CCCCCCCCCCCCCCCC/C=C/CCCC1=NC=C[N+]1(CC(=O)O)C(C)N.
What is the InChIKey of 2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid?
The InChIKey is RPQKMRNUJBZYNX-VHEBQXMUSA-O. The full InChI is InChI=1S/C28H51N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-30-23-24-31(27,26(2)29)25-28(32)33/h18-19,23-24,26H,3-17,20-22,25,29H2,1-2H3/p+1/b19-18+.
What are the key properties of 2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid?
2-[1-(1-aminoethyl)-2-[(E)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid has a molecular weight of 462.74 g/mol, XLogP of 7.67, 22 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)-henicos-4-enyl]imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 101325937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).