1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride

C20H39ClN2 — CID 89457371

IUPAC1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCCCCC(C)CC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C20H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(2)15-17-22-18-16-21-19-22;/h16,18-20H,3-15,17H2,1-2H3;1H
InChIKeyKLSDHURPIKRCQK-UHFFFAOYSA-N
MW343.00 g/mol
LogP2.12
Rot. Bonds15

About 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride

1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride (PubChem CID 89457371) has the molecular formula C20H39ClN2 and a molecular weight of 343.00 g/mol. Its IUPAC name is 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride.

Molecular Properties

Compound Name1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride
PubChem CID89457371
Molecular FormulaC20H39ClN2
Molecular Weight343.00 g/mol
Exact Mass342.28
IUPAC Name1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride
SMILESCCCCCCCCCCCCCC(C)CC[NH+]1C=CN=C1.[Cl-]
InChIInChI=1S/C20H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(2)15-17-22-18-16-21-19-22;/h16,18-20H,3-15,17H2,1-2H3;1H
InChIKeyKLSDHURPIKRCQK-UHFFFAOYSA-N
XLogP2.12
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.00
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

aluminum;1-butyl-1H-imidazol-1-ium;tetrachloride
CID 157102385
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride?
The IUPAC name of 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride (CID 89457371) is 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride.
What is the SMILES notation for 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride?
The canonical SMILES for 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride is CCCCCCCCCCCCCC(C)CC[NH+]1C=CN=C1.[Cl-].
What is the InChIKey of 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride?
The InChIKey is KLSDHURPIKRCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2.ClH/c1-3-4-5-6-7-8-9-10-11-12-13-14-20(2)15-17-22-18-16-21-19-22;/h16,18-20H,3-15,17H2,1-2H3;1H.
What are the key properties of 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride?
1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride has a molecular weight of 343.00 g/mol, XLogP of 2.12, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylhexadecyl)-1H-imidazol-1-ium chloride is sourced from PubChem (CID 89457371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).