carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

C25H50N2O — CID 157262664

IUPACcarbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCC1=[N+](CCO)CCN1CC.[CH3-]
InChIInChI=1S/C24H47N2O.CH3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27;/h11-12,27H,3-10,13-23H2,1-2H3;1H3/q+1;-1/b12-11+;
InChIKeyAXQHKFCCENVIKO-CALJPSDSSA-N
MW394.69 g/mol
LogP6.21
Rot. Bonds18

About carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol

carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (PubChem CID 157262664) has the molecular formula C25H50N2O and a molecular weight of 394.69 g/mol. Its IUPAC name is carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.

Molecular Properties

Compound Namecarbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
PubChem CID157262664
Molecular FormulaC25H50N2O
Molecular Weight394.69 g/mol
Exact Mass394.39
IUPAC Namecarbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol
SMILESCCCCCCCC/C=C/CCCCCCCC1=[N+](CCO)CCN1CC.[CH3-]
InChIInChI=1S/C24H47N2O.CH3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27;/h11-12,27H,3-10,13-23H2,1-2H3;1H3/q+1;-1/b12-11+;
InChIKeyAXQHKFCCENVIKO-CALJPSDSSA-N
XLogP6.21
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.69
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
CID 157225592
2-[3-ethyl-2-[(8E,11Z)-heptadeca-8,11-dienyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanamine
CID 118218153
(Z)-1-[2-[2-[(Z)-heptadec-8-enyl]-3-(2-hydroxyethyl)-4,5-dihydroimidazol-3-ium-1-yl]ethoxy]octadec-9-en-1-ol
CID 69331332
2-[2-[(E)-tridec-6-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327593
2-[2-[(E)-octadec-5-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327795
2-[2-[(E)-octadec-10-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327799
2-[2-[(Z)-octadec-9-enyl]-4,5-dihydro-1H-imidazol-3-ium-3-yl]ethanol
CID 68802961
acetic acid;2-(2-octadec-9-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 67710021
2-[2-[(E)-hexadec-2-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327706
2-[2-[(E)-tridec-1-enyl]-4,5-dihydroimidazol-1-yl]ethanol
CID 101327588
2-(2-hexadec-1-enyl-4,5-dihydroimidazol-1-yl)ethanol
CID 141100593

Frequently Asked Questions

What is the IUPAC name of carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The IUPAC name of carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol (CID 157262664) is carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol.
What is the SMILES notation for carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The canonical SMILES for carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is CCCCCCCC/C=C/CCCCCCCC1=[N+](CCO)CCN1CC.[CH3-].
What is the InChIKey of carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
The InChIKey is AXQHKFCCENVIKO-CALJPSDSSA-N. The full InChI is InChI=1S/C24H47N2O.CH3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-25(4-2)20-21-26(24)22-23-27;/h11-12,27H,3-10,13-23H2,1-2H3;1H3/q+1;-1/b12-11+;.
What are the key properties of carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol?
carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol has a molecular weight of 394.69 g/mol, XLogP of 6.21, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;2-[3-ethyl-2-[(E)-heptadec-8-enyl]-4,5-dihydroimidazol-1-ium-1-yl]ethanol is sourced from PubChem (CID 157262664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).