1-dodecyl-2-methyl-1H-imidazol-1-ium bromide

C16H31BrN2 — CID 70605813

IUPAC1-dodecyl-2-methyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCC[NH+]1C=CN=C1C.[Br-]
InChIInChI=1S/C16H30N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-17-16(18)2;/h13,15H,3-12,14H2,1-2H3;1H
InChIKeyAPAUBPBVKLNOIQ-UHFFFAOYSA-N
MW331.34 g/mol
LogP0.70
Rot. Bonds11

About 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide

1-dodecyl-2-methyl-1H-imidazol-1-ium bromide (PubChem CID 70605813) has the molecular formula C16H31BrN2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide.

Molecular Properties

Compound Name1-dodecyl-2-methyl-1H-imidazol-1-ium bromide
PubChem CID70605813
Molecular FormulaC16H31BrN2
Molecular Weight331.34 g/mol
Exact Mass330.17
IUPAC Name1-dodecyl-2-methyl-1H-imidazol-1-ium bromide
SMILESCCCCCCCCCCCC[NH+]1C=CN=C1C.[Br-]
InChIInChI=1S/C16H30N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-17-16(18)2;/h13,15H,3-12,14H2,1-2H3;1H
InChIKeyAPAUBPBVKLNOIQ-UHFFFAOYSA-N
XLogP0.70
TPSA16.80 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 50.70
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

1-dodecyl-1H-imidazol-1-ium chloride
CID 11737372
1-octyl-1H-imidazol-1-ium chloride
CID 15801194
1-decyl-1H-imidazol-1-ium
CID 17841393
2-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile
CID 18786239
1-decyl-1H-imidazol-1-ium bromide
CID 23075134
1,2-Didodecyl-1-ethylimidazol-1-ium
CID 23092162
1,2-Didodecyl-1-methylimidazol-1-ium
CID 23092164
2-methyl-1-octyl-1H-imidazol-1-ium chloride
CID 66602370
2-hexyl-1-methyl-1H-imidazol-1-ium iodide
CID 66652284
1-hexadecyl-1H-imidazol-1-ium bromide
CID 66717879
1-octyl-1H-imidazol-1-ium iodide
CID 66863776
1-hexyl-2-methyl-1H-imidazol-1-ium iodide
CID 66955748

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide?
The IUPAC name of 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide (CID 70605813) is 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide.
What is the SMILES notation for 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide?
The canonical SMILES for 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide is CCCCCCCCCCCC[NH+]1C=CN=C1C.[Br-].
What is the InChIKey of 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide?
The InChIKey is APAUBPBVKLNOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2.BrH/c1-3-4-5-6-7-8-9-10-11-12-14-18-15-13-17-16(18)2;/h13,15H,3-12,14H2,1-2H3;1H.
What are the key properties of 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide?
1-dodecyl-2-methyl-1H-imidazol-1-ium bromide has a molecular weight of 331.34 g/mol, XLogP of 0.70, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-methyl-1H-imidazol-1-ium bromide is sourced from PubChem (CID 70605813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).