2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol

C23H43N2O2+ — CID 6913075

IUPAC2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCC/C=C\CCCCCCC1=NC=C[N+]1(CCO)CCO
InChIInChI=1S/C23H43N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-24-17-18-25(23,19-21-26)20-22-27/h9-10,17-18,26-27H,2-8,11-16,19-22H2,1H3/q+1/b10-9-
InChIKeySZSUIMICKMQMTH-KTKRTIGZSA-N
MW379.61 g/mol
LogP5.32
Rot. Bonds18

About 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol

2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol (PubChem CID 6913075) has the molecular formula C23H43N2O2+ and a molecular weight of 379.61 g/mol. Its IUPAC name is 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol
PubChem CID6913075
Molecular FormulaC23H43N2O2+
Molecular Weight379.61 g/mol
Exact Mass379.33
IUPAC Name2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCC/C=C\CCCCCCC1=NC=C[N+]1(CCO)CCO
InChIInChI=1S/C23H43N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-24-17-18-25(23,19-21-26)20-22-27/h9-10,17-18,26-27H,2-8,11-16,19-22H2,1H3/q+1/b10-9-
InChIKeySZSUIMICKMQMTH-KTKRTIGZSA-N
XLogP5.32
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.61
LogP ≤ 55.32
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-hydroxyethyl)-2-pentadecylimidazol-1-ium-1-yl]acetic acid
CID 151019299
3-[2-dodecyl-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]propanoate
CID 172708922
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)-nonadec-10-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325887
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)-heptadec-8-enyl]imidazol-1-ium-1-yl]acetate
CID 177388340
2-[1-(2-aminoethyl)-2-[(E)-tridec-8-enyl]imidazol-1-ium-1-yl]acetic acid
CID 101325705

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol?
The IUPAC name of 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol (CID 6913075) is 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol?
The canonical SMILES for 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol is CCCCCCCC/C=C\CCCCCCC1=NC=C[N+]1(CCO)CCO.
What is the InChIKey of 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol?
The InChIKey is SZSUIMICKMQMTH-KTKRTIGZSA-N. The full InChI is InChI=1S/C23H43N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-24-17-18-25(23,19-21-26)20-22-27/h9-10,17-18,26-27H,2-8,11-16,19-22H2,1H3/q+1/b10-9-.
What are the key properties of 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol?
2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol has a molecular weight of 379.61 g/mol, XLogP of 5.32, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-hexadec-7-enyl]-1-(2-hydroxyethyl)imidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 6913075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).