3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride

C24H39ClN2 — CID 70429845

IUPAC3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride
SMILESCCCCCCCCCCCCc1c[nH]c(CC)[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H38N2.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-23-20-25-24(4-2)26(23)21-22-17-14-13-15-18-22;/h13-15,17-18,20H,3-12,16,19,21H2,1-2H3;1H
InChIKeyRXNXJOOGYVRCNQ-UHFFFAOYSA-N
MW391.04 g/mol
LogP3.38
Rot. Bonds14

About 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride

3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride (PubChem CID 70429845) has the molecular formula C24H39ClN2 and a molecular weight of 391.04 g/mol. Its IUPAC name is 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride
PubChem CID70429845
Molecular FormulaC24H39ClN2
Molecular Weight391.04 g/mol
Exact Mass390.28
IUPAC Name3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride
SMILESCCCCCCCCCCCCc1c[nH]c(CC)[n+]1Cc1ccccc1.[Cl-]
InChIInChI=1S/C24H38N2.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-23-20-25-24(4-2)26(23)21-22-17-14-13-15-18-22;/h13-15,17-18,20H,3-12,16,19,21H2,1-2H3;1H
InChIKeyRXNXJOOGYVRCNQ-UHFFFAOYSA-N
XLogP3.38
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.04
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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-2-decylquinolin-1-ium
CID 139742501
hexakis(decane);ethylbenzene
CID 173398562
3-benzyl-2-tridecyl-1H-imidazol-3-ium
CID 69390813
1-benzyl-4-tetradecylpyridin-1-ium
CID 69393999
pentanonacontylbenzene
CID 165359347
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octylbenzene
CID 16607
octaoctacontylbenzene
CID 165359374
CID 67791041
CID 67791041
hexylbenzene;hydrogen peroxide
CID 90001206
dodecylbenzene;sulfane
CID 20560423

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride?
The IUPAC name of 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride (CID 70429845) is 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride.
What is the SMILES notation for 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride?
The canonical SMILES for 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride is CCCCCCCCCCCCc1c[nH]c(CC)[n+]1Cc1ccccc1.[Cl-].
What is the InChIKey of 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride?
The InChIKey is RXNXJOOGYVRCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2.ClH/c1-3-5-6-7-8-9-10-11-12-16-19-23-20-25-24(4-2)26(23)21-22-17-14-13-15-18-22;/h13-15,17-18,20H,3-12,16,19,21H2,1-2H3;1H.
What are the key properties of 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride?
3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride has a molecular weight of 391.04 g/mol, XLogP of 3.38, 14 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-dodecyl-2-ethyl-1H-imidazol-3-ium chloride is sourced from PubChem (CID 70429845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).