1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

C23H45N2O+ — CID 101330287

IUPAC1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCCC/C=C/CCCC1NC=C[N+]1(CC)C(C)O
InChIInChI=1S/C23H45N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24-20-21-25(23,5-2)22(3)26/h15-16,20-24,26H,4-14,17-19H2,1-3H3/q+1/b16-15+
InChIKeyAPNRVVSLWXJNQS-FOCLMDBBSA-N
MW365.63 g/mol
LogP6.21
Rot. Bonds16

About 1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol

1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (PubChem CID 101330287) has the molecular formula C23H45N2O+ and a molecular weight of 365.63 g/mol. Its IUPAC name is 1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
PubChem CID101330287
Molecular FormulaC23H45N2O+
Molecular Weight365.63 g/mol
Exact Mass365.35
IUPAC Name1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCCCCC/C=C/CCCC1NC=C[N+]1(CC)C(C)O
InChIInChI=1S/C23H45N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24-20-21-25(23,5-2)22(3)26/h15-16,20-24,26H,4-14,17-19H2,1-3H3/q+1/b16-15+
InChIKeyAPNRVVSLWXJNQS-FOCLMDBBSA-N
XLogP6.21
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 56.21
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)-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)-heptadec-14-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330387
1-[3-ethyl-2-[(E)-oct-5-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101329752
1-(2-dec-9-enyl-3-ethyl-1,2-dihydroimidazol-3-ium-3-yl)ethanol
CID 101329831
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)-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)-tetradec-6-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331285
N-[1-[3-ethyl-2-[(E)-octadec-13-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethyl]acetamide
CID 101331656
2-[3-ethyl-2-[(E)-heptadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330393
2-[3-ethyl-2-[(E)-icos-9-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol
CID 101330719

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The IUPAC name of 1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol (CID 101330287) is 1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is CCCCCCCCCCC/C=C/CCCC1NC=C[N+]1(CC)C(C)O.
What is the InChIKey of 1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
The InChIKey is APNRVVSLWXJNQS-FOCLMDBBSA-N. The full InChI is InChI=1S/C23H45N2O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-24-20-21-25(23,5-2)22(3)26/h15-16,20-24,26H,4-14,17-19H2,1-3H3/q+1/b16-15+.
What are the key properties of 1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol?
1-[3-ethyl-2-[(E)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol has a molecular weight of 365.63 g/mol, XLogP of 6.21, 16 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)-hexadec-4-enyl]-1,2-dihydroimidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 101330287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).