2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate

C30H55N3O2 — CID 177466706

IUPAC2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate
SMILESCCC/C=C/CCCCCCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-]
InChIInChI=1S/C30H55N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-32-25-27-33(29,26-24-31)28-30(34)35/h4-5,25,27H,2-3,6-24,26,28,31H2,1H3/b5-4+
InChIKeyJRDVXEVRPUNHSJ-SNAWJCMRSA-N
MW489.79 g/mol
LogP6.77
Rot. Bonds25

About 2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate

2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate (PubChem CID 177466706) has the molecular formula C30H55N3O2 and a molecular weight of 489.79 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate
PubChem CID177466706
Molecular FormulaC30H55N3O2
Molecular Weight489.79 g/mol
Exact Mass489.43
IUPAC Name2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate
SMILESCCC/C=C/CCCCCCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-]
InChIInChI=1S/C30H55N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-32-25-27-33(29,26-24-31)28-30(34)35/h4-5,25,27H,2-3,6-24,26,28,31H2,1H3/b5-4+
InChIKeyJRDVXEVRPUNHSJ-SNAWJCMRSA-N
XLogP6.77
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.79
LogP ≤ 56.77
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)-icos-16-enyl]imidazol-1-ium-1-yl]acetate
CID 177390412
2-[1-(2-aminoethyl)-2-[(E)-icos-15-enyl]imidazol-1-ium-1-yl]acetate
CID 177428340
2-[1-(2-aminoethyl)-2-[(E)-heptadec-8-enyl]imidazol-1-ium-1-yl]acetate
CID 177388340
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)-docos-11-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326005
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)-icos-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325922

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate?
The IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate (CID 177466706) is 2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate.
What is the SMILES notation for 2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate?
The canonical SMILES for 2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate is CCC/C=C/CCCCCCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)[O-].
What is the InChIKey of 2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate?
The InChIKey is JRDVXEVRPUNHSJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H55N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29-32-25-27-33(29,26-24-31)28-30(34)35/h4-5,25,27H,2-3,6-24,26,28,31H2,1H3/b5-4+.
What are the key properties of 2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate?
2-[1-(2-aminoethyl)-2-[(E)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate has a molecular weight of 489.79 g/mol, XLogP of 6.77, 25 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)-tricos-19-enyl]imidazol-1-ium-1-yl]acetate is sourced from PubChem (CID 177466706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).