2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid

C30H56N3O2+ — CID 101326058

IUPAC2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid
SMILESC/C=C/CCCCCCCCCCCCCCCCCCCCC1=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/h2-3,25,27H,4-24,26,28,31H2,1H3/p+1/b3-2+
InChIKeyPHLLTOFGTBPEBY-NSCUHMNNSA-O
MW490.80 g/mol
LogP8.11
Rot. Bonds25

About 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid

2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid (PubChem CID 101326058) has the molecular formula C30H56N3O2+ and a molecular weight of 490.80 g/mol. Its IUPAC name is 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid
PubChem CID101326058
Molecular FormulaC30H56N3O2+
Molecular Weight490.80 g/mol
Exact Mass490.44
IUPAC Name2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid
SMILESC/C=C/CCCCCCCCCCCCCCCCCCCCC1=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/h2-3,25,27H,4-24,26,28,31H2,1H3/p+1/b3-2+
InChIKeyPHLLTOFGTBPEBY-NSCUHMNNSA-O
XLogP8.11
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.80
LogP ≤ 58.11
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-(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-11-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326005
2-[1-(2-aminoethyl)-2-[(E)-icos-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325922
2-[1-(2-aminoethyl)-2-[(E)-docos-14-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326008
2-[1-(2-aminoethyl)-2-[(E)-icos-10-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325924
2-[1-(2-aminoethyl)-2-[(E)-docos-19-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101326013
2-[1-(2-aminoethyl)-2-[(E)-tridec-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325705
2-[1-(2-aminoethyl)-2-[(E)-heptadec-3-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325812

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid?
The IUPAC name of 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid (CID 101326058) is 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid.
What is the SMILES notation for 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid?
The canonical SMILES for 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid is C/C=C/CCCCCCCCCCCCCCCCCCCCC1=NC=C[N+]1(CCN)CC(=O)O.
What is the InChIKey of 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid?
The InChIKey is PHLLTOFGTBPEBY-NSCUHMNNSA-O. 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/h2-3,25,27H,4-24,26,28,31H2,1H3/p+1/b3-2+.
What are the key properties of 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid?
2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid has a molecular weight of 490.80 g/mol, XLogP of 8.11, 25 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-aminoethyl)-2-[(E)-tricos-21-enyl]imidazol-1-ium-1-yl]acetic acid is sourced from PubChem (CID 101326058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).