1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide

C13H27BrN2 — CID 71394754

IUPAC1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide
SMILESCCCCCCCCN1C=C[NH+](C)C1C.[Br-]
InChIInChI=1S/C13H26N2.BrH/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;/h11-13H,4-10H2,1-3H3;1H
InChIKeyHADIKTQKBWBIDO-UHFFFAOYSA-N
MW291.28 g/mol
LogP-1.00
Rot. Bonds7

About 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide

1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide (PubChem CID 71394754) has the molecular formula C13H27BrN2 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide
PubChem CID71394754
Molecular FormulaC13H27BrN2
Molecular Weight291.28 g/mol
Exact Mass290.14
IUPAC Name1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide
SMILESCCCCCCCCN1C=C[NH+](C)C1C.[Br-]
InChIInChI=1S/C13H26N2.BrH/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;/h11-13H,4-10H2,1-3H3;1H
InChIKeyHADIKTQKBWBIDO-UHFFFAOYSA-N
XLogP-1.00
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 5-1.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-3-octylimidazolium bromide
CID 60196376
1H-Imidazolium, 1-butyl-3-methyl-, bromide
CID 53249772
1,2-Dimethyl-3 decylimidazole
CID 21567448
1H-Imidazolium, 1-hexyl-3-methyl-, chloride
CID 67523375
1H-Imidazolium, 1-methyl-3-octadecyl-, chloride
CID 69670286
1-Decyl-2,3-dimethylimidazole hydrobromide
CID 141760895
1,3-Didecyl-2-methyl-1,2-dihydroimidazol-1-ium chloride
CID 3018045
1-Methyl-3-octyl-2,3-dihydro-1H-imidazol-1-ium iodide
CID 71353115
1-Methyl-3-pentyl-2,3-dihydro-1H-imidazol-1-ium bromide
CID 71361025
2-undecyl-2,3-dihydro-1H-imidazole
CID 10220150
2-Pentadecyl-2,3-dihydro-1H-imidazole
CID 14029873
1H-Imidazolium, 1,3-didodecyl-2-methyl-, chloride (1:1)
CID 139596742

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide?
The IUPAC name of 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide (CID 71394754) is 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide is CCCCCCCCN1C=C[NH+](C)C1C.[Br-].
What is the InChIKey of 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide?
The InChIKey is HADIKTQKBWBIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2.BrH/c1-4-5-6-7-8-9-10-15-12-11-14(3)13(15)2;/h11-13H,4-10H2,1-3H3;1H.
What are the key properties of 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide?
1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide has a molecular weight of 291.28 g/mol, XLogP of -1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-octyl-1,2-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 71394754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).