2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate

C27H49N3O2 — CID 177428340

IUPAC2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate
SMILESCCCC/C=C/CCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-]
InChIInChI=1S/C27H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-29-22-24-30(26,23-21-28)25-27(31)32/h5-6,22,24H,2-4,7-21,23,25,28H2,1H3/b6-5+
InChIKeyKUJKQHQXSKCJEM-AATRIKPKSA-N
MW447.71 g/mol
LogP5.60
Rot. Bonds22

About 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate

2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate (PubChem CID 177428340) has the molecular formula C27H49N3O2 and a molecular weight of 447.71 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate
PubChem CID177428340
Molecular FormulaC27H49N3O2
Molecular Weight447.71 g/mol
Exact Mass447.38
IUPAC Name2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate
SMILESCCCC/C=C/CCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-]
InChIInChI=1S/C27H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-29-22-24-30(26,23-21-28)25-27(31)32/h5-6,22,24H,2-4,7-21,23,25,28H2,1H3/b6-5+
InChIKeyKUJKQHQXSKCJEM-AATRIKPKSA-N
XLogP5.60
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.71
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-aminoethyl)-2-[(E)-heptadec-8-enyl]imidazol-1-ium-1-yl]acetate
CID 177388340
2-[1-(2-aminoethyl)-2-[(E)-icos-16-enyl]imidazol-1-ium-1-yl]acetate
CID 177390412
2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate
CID 177466706
2-[1-(2-aminoethyl)-2-[(E)-nonadec-3-enyl]imidazol-1-ium-1-yl]acetate
CID 177387176
2-[1-(2-aminoethyl)-2-tridecylimidazol-1-ium-1-yl]acetate
CID 177478708
2-[1-(2-aminoethyl)-2-[(E)-tridec-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325705
2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325929
2-[1-(2-aminoethyl)-2-[(E)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325887
2-[1-(2-aminoethyl)-2-[(E)-tridec-7-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325704
2-[1-(2-aminoethyl)-2-[(E)-tricos-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326045
2-[1-(2-aminoethyl)-2-[(E)-icos-5-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325919
2-[1-(2-aminoethyl)-2-[(E)-docos-14-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326008

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate?
The IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate (CID 177428340) is 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate?
The canonical SMILES for 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate is CCCC/C=C/CCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-].
What is the InChIKey of 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate?
The InChIKey is KUJKQHQXSKCJEM-AATRIKPKSA-N. The full InChI is InChI=1S/C27H49N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-29-22-24-30(26,23-21-28)25-27(31)32/h5-6,22,24H,2-4,7-21,23,25,28H2,1H3/b6-5+.
What are the key properties of 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate?
2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate has a molecular weight of 447.71 g/mol, XLogP of 5.60, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 177428340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).