2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol

C23H45N2O+ — CID 68802961

IUPAC2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCC1=[N+](CCO)CCN1
InChIInChI=1S/C23H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24-19-20-25(23)21-22-26/h9-10,26H,2-8,11-22H2,1H3/p+1/b10-9-
InChIKeyXRRROBQIQXHHHV-KTKRTIGZSA-O
MW365.63 g/mol
LogP5.42
Rot. Bonds18

About 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol

2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol (PubChem CID 68802961) has the molecular formula C23H45N2O+ and a molecular weight of 365.63 g/mol. Its IUPAC name is 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol.

Molecular Properties

Compound Name2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol
PubChem CID68802961
Molecular FormulaC23H45N2O+
Molecular Weight365.63 g/mol
Exact Mass365.35
IUPAC Name2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol
SMILESCCCCCCCC/C=C\CCCCCCCCC1=[N+](CCO)CCN1
InChIInChI=1S/C23H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24-19-20-25(23)21-22-26/h9-10,26H,2-8,11-22H2,1H3/p+1/b10-9-
InChIKeyXRRROBQIQXHHHV-KTKRTIGZSA-O
XLogP5.42
TPSA35.27 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.63
LogP ≤ 55.42
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_1', 'substructure': 'N/A'}

Analyze 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol with MolForge

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Related Compounds

2-(2-undecyl-4,5-dihydro-1H-imidazol-3-ium-3-yl)ethanol acetate
CID 25076563
2-[2-[(E)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 6437150
carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
CID 157262664
(E)-heptadec-3-en-1-ol
CID 170849265
(E)-heptadec-7-en-1-ol
CID 19790013
(5Z,11Z)-icosa-5,11-dien-1-ol
CID 51353972
heptadec-3-en-1-ol
CID 86130004
henicos-10-en-1-ol
CID 86069169
(Z)-octadec-7-en-1-ol
CID 13338918
(E)-henicos-12-en-1-ol
CID 19702453
hexacos-17-en-1-ol
CID 139697197
octadec-9-en-1-ol
CID 8927

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol?
The IUPAC name of 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol (CID 68802961) is 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol.
What is the SMILES notation for 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol?
The canonical SMILES for 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol is CCCCCCCC/C=C\CCCCCCCCC1=[N+](CCO)CCN1.
What is the InChIKey of 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol?
The InChIKey is XRRROBQIQXHHHV-KTKRTIGZSA-O. The full InChI is InChI=1S/C23H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-24-19-20-25(23)21-22-26/h9-10,26H,2-8,11-22H2,1H3/p+1/b10-9-.
What are the key properties of 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol?
2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol has a molecular weight of 365.63 g/mol, XLogP of 5.42, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol is sourced from PubChem (CID 68802961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).