2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride

C23H45ClN2 — CID 141475876

IUPAC2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCCCc1c[n+](C)c(C)[nH]1.[Cl-]
InChIInChI=1S/C23H44N2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-25(3)22(2)24-23;/h21H,4-20H2,1-3H3;1H
InChIKeyAVOIZJBCMDDAJB-UHFFFAOYSA-N
MW385.08 g/mol
LogP3.96
Rot. Bonds17

About 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride

2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride (PubChem CID 141475876) has the molecular formula C23H45ClN2 and a molecular weight of 385.08 g/mol. Its IUPAC name is 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride.

Molecular Properties

Compound Name2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride
PubChem CID141475876
Molecular FormulaC23H45ClN2
Molecular Weight385.08 g/mol
Exact Mass384.33
IUPAC Name2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride
SMILESCCCCCCCCCCCCCCCCCCc1c[n+](C)c(C)[nH]1.[Cl-]
InChIInChI=1S/C23H44N2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-25(3)22(2)24-23;/h21H,4-20H2,1-3H3;1H
InChIKeyAVOIZJBCMDDAJB-UHFFFAOYSA-N
XLogP3.96
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.08
LogP ≤ 53.96
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

2,3-dimethyl-5-tetradecyl-1H-imidazol-3-ium chloride
CID 141475875
2-methyl-5-octadecyl-1H-imidazole;hydrobromide
CID 174843690
4-dodecyl-2,3-dimethyl-1H-imidazol-3-ium
CID 175999553
2,3-dimethyl-4-nonyl-1H-imidazol-3-ium
CID 90008456
4-hexyl-2,3-dimethyl-1H-imidazol-3-ium iodide
CID 67530778
3-methyl-2-octadecyl-1H-imidazol-3-ium
CID 68727149
5-heptadecyl-1H-imidazol-2-amine
CID 25178085
5-hexyl-1H-pyrazole;hydrobromide
CID 174992148
5-hexyl-1H-pyrrol-2-ol;hydrate
CID 141136224
2-henicosyl-1H-pyrrole
CID 173176320
5-pentyl-1H-pyrazole
CID 13433979
2-hexacosyl-1H-pyrrole
CID 173177329

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride?
The IUPAC name of 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride (CID 141475876) is 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride.
What is the SMILES notation for 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride?
The canonical SMILES for 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride is CCCCCCCCCCCCCCCCCCc1c[n+](C)c(C)[nH]1.[Cl-].
What is the InChIKey of 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride?
The InChIKey is AVOIZJBCMDDAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-25(3)22(2)24-23;/h21H,4-20H2,1-3H3;1H.
What are the key properties of 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride?
2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride has a molecular weight of 385.08 g/mol, XLogP of 3.96, 17 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-octadecyl-1H-imidazol-3-ium chloride is sourced from PubChem (CID 141475876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).