1-benzyl-3-methylimidazol-3-ium chloride

C11H13ClN2 — CID 10560335

IUPAC1-benzyl-3-methylimidazol-3-ium chloride
SMILESC[n+]1ccn(Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C11H13N2.ClH/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;/h2-8,10H,9H2,1H3;1H/q+1;/p-1
InChIKeyFCRZSGZCOGHOGF-UHFFFAOYSA-M
MW208.69 g/mol
LogP-1.64
Rot. Bonds2

About 1-benzyl-3-methylimidazol-3-ium chloride

1-benzyl-3-methylimidazol-3-ium chloride (PubChem CID 10560335) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 1-benzyl-3-methylimidazol-3-ium chloride.

Molecular Properties

Compound Name1-benzyl-3-methylimidazol-3-ium chloride
PubChem CID10560335
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name1-benzyl-3-methylimidazol-3-ium chloride
SMILESC[n+]1ccn(Cc2ccccc2)c1.[Cl-]
InChIInChI=1S/C11H13N2.ClH/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;/h2-8,10H,9H2,1H3;1H/q+1;/p-1
InChIKeyFCRZSGZCOGHOGF-UHFFFAOYSA-M
XLogP-1.64
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 5-1.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-methylimidazol-3-ium;gold(1+);chloride
CID 25070370
1-benzyl-3-methylimidazol-3-ium hexafluorophosphate
CID 11461285
octakis(1-benzyl-3-methylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173104343
1-benzyl-3-methylimidazol-3-ium;methyl sulfate
CID 87443435
4-[(3-methylimidazol-3-ium-1-yl)methyl]benzoic acid chloride
CID 162516178
1-methyl-3-[(4-methylphenyl)methyl]imidazol-1-ium
CID 21040655
1-[(4-iodophenyl)methyl]-3-methylimidazol-3-ium
CID 101485054
1-[[3,5-bis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]-3-methylimidazol-3-ium trihexafluorophosphate
CID 11585884
1-methyl-3-[(4-propan-2-ylphenyl)methyl]imidazol-1-ium
CID 88868802
1-methyl-3-[[2,3,4,5,6-pentakis[(3-methylimidazol-3-ium-1-yl)methyl]phenyl]methyl]imidazol-1-ium
CID 101387085
4-[(3-methylimidazol-3-ium-1-yl)methyl]pyridine-2,6-dicarboxylic acid
CID 122367261
1-methyl-3-[3-(3-methylimidazol-3-ium-1-yl)-2-phenylmethoxypropyl]imidazol-1-ium
CID 139211386

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methylimidazol-3-ium chloride?
The IUPAC name of 1-benzyl-3-methylimidazol-3-ium chloride (CID 10560335) is 1-benzyl-3-methylimidazol-3-ium chloride.
What is the SMILES notation for 1-benzyl-3-methylimidazol-3-ium chloride?
The canonical SMILES for 1-benzyl-3-methylimidazol-3-ium chloride is C[n+]1ccn(Cc2ccccc2)c1.[Cl-].
What is the InChIKey of 1-benzyl-3-methylimidazol-3-ium chloride?
The InChIKey is FCRZSGZCOGHOGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13N2.ClH/c1-12-7-8-13(10-12)9-11-5-3-2-4-6-11;/h2-8,10H,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-benzyl-3-methylimidazol-3-ium chloride?
1-benzyl-3-methylimidazol-3-ium chloride has a molecular weight of 208.69 g/mol, XLogP of -1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methylimidazol-3-ium chloride is sourced from PubChem (CID 10560335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).