1,1-dimethyl-2-propylimidazol-1-ium bromide

C8H15BrN2 — CID 130421729

IUPAC1,1-dimethyl-2-propylimidazol-1-ium bromide
SMILESCCCC1=NC=C[N+]1(C)C.[Br-]
InChIInChI=1S/C8H15N2.BrH/c1-4-5-8-9-6-7-10(8,2)3;/h6-7H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyRYSCHDNBIXGYEW-UHFFFAOYSA-M
MW219.13 g/mol
LogP-1.25
Rot. Bonds2

About 1,1-dimethyl-2-propylimidazol-1-ium bromide

1,1-dimethyl-2-propylimidazol-1-ium bromide (PubChem CID 130421729) has the molecular formula C8H15BrN2 and a molecular weight of 219.13 g/mol. Its IUPAC name is 1,1-dimethyl-2-propylimidazol-1-ium bromide.

Molecular Properties

Compound Name1,1-dimethyl-2-propylimidazol-1-ium bromide
PubChem CID130421729
Molecular FormulaC8H15BrN2
Molecular Weight219.13 g/mol
Exact Mass218.04
IUPAC Name1,1-dimethyl-2-propylimidazol-1-ium bromide
SMILESCCCC1=NC=C[N+]1(C)C.[Br-]
InChIInChI=1S/C8H15N2.BrH/c1-4-5-8-9-6-7-10(8,2)3;/h6-7H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyRYSCHDNBIXGYEW-UHFFFAOYSA-M
XLogP-1.25
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.13
LogP ≤ 5-1.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1,1-dimethyl-2-propylimidazol-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-Butyl-1-methylimidazol-1-ium bromide
CID 9855928
1,1,2-Trimethylimidazol-1-ium bromide
CID 21650256
1-Ethenyl-2-propyl-4,5-dihydroimidazole
CID 21868042
1,1-Dimethyl-2-propylimidazol-1-ium iodide
CID 23451453
2-ethyl-3-methyl-4H-imidazol-4-ide;yttrium
CID 60087253
2-ethyl-1-methyl-4H-imidazol-4-ide;yttrium
CID 60089625
3-(1-methyl-1H-imidazol-1-ium-2-yl)propan-1-amine bromide
CID 66882482
1-Butyl-1,2-dimethylimidazol-1-ium
CID 68720630
1-Butyl-1,2-dimethylimidazol-1-ium chloride
CID 70001096
2-Ethyl-1,1-dipentylimidazol-1-ium
CID 70491942
1,1-Dimethyl-2-propylimidazol-1-ium tetrafluoroborate
CID 87653768
N-ethenyl-N'-methyl-N-propylpropanimidamide
CID 90299348

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-propylimidazol-1-ium bromide?
The IUPAC name of 1,1-dimethyl-2-propylimidazol-1-ium bromide (CID 130421729) is 1,1-dimethyl-2-propylimidazol-1-ium bromide.
What is the SMILES notation for 1,1-dimethyl-2-propylimidazol-1-ium bromide?
The canonical SMILES for 1,1-dimethyl-2-propylimidazol-1-ium bromide is CCCC1=NC=C[N+]1(C)C.[Br-].
What is the InChIKey of 1,1-dimethyl-2-propylimidazol-1-ium bromide?
The InChIKey is RYSCHDNBIXGYEW-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15N2.BrH/c1-4-5-8-9-6-7-10(8,2)3;/h6-7H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,1-dimethyl-2-propylimidazol-1-ium bromide?
1,1-dimethyl-2-propylimidazol-1-ium bromide has a molecular weight of 219.13 g/mol, XLogP of -1.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-propylimidazol-1-ium bromide is sourced from PubChem (CID 130421729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).