1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

C24H47N2O+ — CID 101330387

IUPAC1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCC/C=C/CCCCCCCCCCCCCC1NC=C[N+]1(CC)C(C)O
InChIInChI=1S/C24H47N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25-21-22-26(24,5-2)23(3)27/h6-7,21-25,27H,4-5,8-20H2,1-3H3/q+1/b7-6+
InChIKeyPCGRNZATKDKHMD-VOTSOKGWSA-N
MW379.65 g/mol
LogP6.60
Rot. Bonds17

About 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330387) has the molecular formula C24H47N2O+ and a molecular weight of 379.65 g/mol. Its IUPAC name is 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330387
Molecular FormulaC24H47N2O+
Molecular Weight379.65 g/mol
Exact Mass379.37
IUPAC Name1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCC/C=C/CCCCCCCCCCCCCC1NC=C[N+]1(CC)C(C)O
InChIInChI=1S/C24H47N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25-21-22-26(24,5-2)23(3)27/h6-7,21-25,27H,4-5,8-20H2,1-3H3/q+1/b7-6+
InChIKeyPCGRNZATKDKHMD-VOTSOKGWSA-N
XLogP6.60
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.65
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[3-ethyl-2-[(E)-oct-5-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329752
1-[3-ethyl-2-[(E)-henicos-12-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330821
1-[3-ethyl-2-[(E)-icos-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330702
1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330287
1-(2-dec-9-enyl-3-ethyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
CID 101329831
N-[1-[3-ethyl-2-[(E)-henicos-18-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331997
2-[3-ethyl-2-[(E)-hexadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330311
N-[1-[3-ethyl-2-[(E)-heptadec-10-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331553
N-[1-[3-ethyl-2-[(E)-octadec-11-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331654
N-[1-[3-ethyl-2-[(E)-pentadec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331367
N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331656
N-[1-[3-ethyl-2-[(E)-tetradec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331285

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330387) is 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is CC/C=C/CCCCCCCCCCCCCC1NC=C[N+]1(CC)C(C)O.
What is the InChIKey of 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is PCGRNZATKDKHMD-VOTSOKGWSA-N. The full InChI is InChI=1S/C24H47N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-25-21-22-26(24,5-2)23(3)27/h6-7,21-25,27H,4-5,8-20H2,1-3H3/q+1/b7-6+.
What are the key properties of 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 379.65 g/mol, XLogP of 6.60, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-2-[(E)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).