1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol

C24H41N2O+ — CID 69341173

IUPAC1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCC1=[N+](Cc2ccccc2)CCN1C(C)O
InChIInChI=1S/C24H41N2O/c1-3-4-5-6-7-8-9-10-11-15-18-24-25(19-20-26(24)22(2)27)21-23-16-13-12-14-17-23/h12-14,16-17,22,27H,3-11,15,18-21H2,1-2H3/q+1
InChIKeyPLXDMJWTASKFAJ-UHFFFAOYSA-N
MW373.61 g/mol
LogP5.56
Rot. Bonds14

About 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol

1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol (PubChem CID 69341173) has the molecular formula C24H41N2O+ and a molecular weight of 373.61 g/mol. Its IUPAC name is 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol.

Molecular Properties

Compound Name1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol
PubChem CID69341173
Molecular FormulaC24H41N2O+
Molecular Weight373.61 g/mol
Exact Mass373.32
IUPAC Name1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol
SMILESCCCCCCCCCCCCC1=[N+](Cc2ccccc2)CCN1C(C)O
InChIInChI=1S/C24H41N2O/c1-3-4-5-6-7-8-9-10-11-15-18-24-25(19-20-26(24)22(2)27)21-23-16-13-12-14-17-23/h12-14,16-17,22,27H,3-11,15,18-21H2,1-2H3/q+1
InChIKeyPLXDMJWTASKFAJ-UHFFFAOYSA-N
XLogP5.56
TPSA26.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.61
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-butyl-2-heptyl-4,5-dihydroimidazol-1-ium chloride
CID 88833226
2-[3-benzyl-2-(16-methylheptadecyl)-4,5-dihydroimidazol-3-ium-1-yl]ethanol chloride
CID 19813580
hexylbenzene;hydrogen peroxide
CID 90001206
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
1-benzyl-2-octadecyl-3-propan-2-ylimidazol-1-ium
CID 87815924
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423

Frequently Asked Questions

What is the IUPAC name of 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol?
The IUPAC name of 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol (CID 69341173) is 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol.
What is the SMILES notation for 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol?
The canonical SMILES for 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol is CCCCCCCCCCCCC1=[N+](Cc2ccccc2)CCN1C(C)O.
What is the InChIKey of 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol?
The InChIKey is PLXDMJWTASKFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N2O/c1-3-4-5-6-7-8-9-10-11-15-18-24-25(19-20-26(24)22(2)27)21-23-16-13-12-14-17-23/h12-14,16-17,22,27H,3-11,15,18-21H2,1-2H3/q+1.
What are the key properties of 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol?
1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol has a molecular weight of 373.61 g/mol, XLogP of 5.56, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-benzyl-2-dodecyl-4,5-dihydroimidazol-3-ium-1-yl)ethanol is sourced from PubChem (CID 69341173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).