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

C20H39BrN2 — CID 141318726

IUPAC3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
SMILESCCCCCCCCCCCCCC(C)CC[n+]1cc[nH]c1.[Br-]
InChIInChI=1S/C20H38N2.BrH/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
InChIKeyGAIQLCYOFNIOSU-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.03
Rot. Bonds15

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

3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide (PubChem CID 141318726) has the molecular formula C20H39BrN2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide.

Molecular Properties

Compound Name3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
PubChem CID141318726
Molecular FormulaC20H39BrN2
Molecular Weight387.45 g/mol
Exact Mass386.23
IUPAC Name3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide
SMILESCCCCCCCCCCCCCC(C)CC[n+]1cc[nH]c1.[Br-]
InChIInChI=1S/C20H38N2.BrH/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
InChIKeyGAIQLCYOFNIOSU-UHFFFAOYSA-N
XLogP3.03
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.03
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

3-hexadecyl-1H-imidazol-3-ium bromide
CID 66717877
3-undecyl-1H-imidazol-3-ium
CID 69396571
3-(3-ethenylhexadecyl)-1H-imidazol-3-ium
CID 170944129
3-decyl-1H-imidazol-3-ium tetrafluoroborate
CID 154630009
1-(1H-imidazol-3-ium-3-yl)icosan-2-ol chloride
CID 175086396
3-dodecyl-1H-imidazol-3-ium;(2S)-2-hydroxypropanoate
CID 134716361
3-octan-2-yl-1H-imidazol-3-ium
CID 66724305
3-[12-(1H-imidazol-3-ium-3-yl)dodecyl]-1H-imidazol-3-ium
CID 11454501
8-methyloctadecane
CID 530154
11-methylpentacosane
CID 526107
7,13-dimethylnonatriacontane
CID 91752073
7,13-dimethylhexacosane
CID 91751102

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide?
The IUPAC name of 3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide (CID 141318726) is 3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide.
What is the SMILES notation for 3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide?
The canonical SMILES for 3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide is CCCCCCCCCCCCCC(C)CC[n+]1cc[nH]c1.[Br-].
What is the InChIKey of 3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide?
The InChIKey is GAIQLCYOFNIOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N2.BrH/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 3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide?
3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide has a molecular weight of 387.45 g/mol, XLogP of 3.03, 15 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylhexadecyl)-1H-imidazol-3-ium bromide is sourced from PubChem (CID 141318726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).