1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide

C9H18BrN3 — CID 71428971

IUPAC1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide
SMILESC[NH+]1C=CN(C[C@@H]2CCCN2)C1.[Br-]
InChIInChI=1S/C9H17N3.BrH/c1-11-5-6-12(8-11)7-9-3-2-4-10-9;/h5-6,9-10H,2-4,7-8H2,1H3;1H/t9-;/m0./s1
InChIKeyABOWFHQANJUYRR-FVGYRXGTSA-N
MW248.17 g/mol
LogP-4.00
Rot. Bonds2

About 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide

1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide (PubChem CID 71428971) has the molecular formula C9H18BrN3 and a molecular weight of 248.17 g/mol. Its IUPAC name is 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide.

Molecular Properties

Compound Name1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide
PubChem CID71428971
Molecular FormulaC9H18BrN3
Molecular Weight248.17 g/mol
Exact Mass247.07
IUPAC Name1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide
SMILESC[NH+]1C=CN(C[C@@H]2CCCN2)C1.[Br-]
InChIInChI=1S/C9H17N3.BrH/c1-11-5-6-12(8-11)7-9-3-2-4-10-9;/h5-6,9-10H,2-4,7-8H2,1H3;1H/t9-;/m0./s1
InChIKeyABOWFHQANJUYRR-FVGYRXGTSA-N
XLogP-4.00
TPSA19.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.17
LogP ≤ 5-4.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide?
The IUPAC name of 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide (CID 71428971) is 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide.
What is the SMILES notation for 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide?
The canonical SMILES for 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide is C[NH+]1C=CN(C[C@@H]2CCCN2)C1.[Br-].
What is the InChIKey of 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide?
The InChIKey is ABOWFHQANJUYRR-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H17N3.BrH/c1-11-5-6-12(8-11)7-9-3-2-4-10-9;/h5-6,9-10H,2-4,7-8H2,1H3;1H/t9-;/m0./s1.
What are the key properties of 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide?
1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide has a molecular weight of 248.17 g/mol, XLogP of -4.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(2S)-pyrrolidin-2-yl]methyl]-1,2-dihydroimidazol-1-ium bromide is sourced from PubChem (CID 71428971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).