1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium

C13H17N2+ — CID 785054

IUPAC1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium
SMILESCc1ccccc1Cn1cc[n+](C)c1C
InChIInChI=1S/C13H17N2/c1-11-6-4-5-7-13(11)10-15-9-8-14(3)12(15)2/h4-9H,10H2,1-3H3/q+1
InChIKeyXYQNVKXHDFRSSH-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.98
Rot. Bonds2

About 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium

1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium (PubChem CID 785054) has the molecular formula C13H17N2+ and a molecular weight of 201.29 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium
PubChem CID785054
Molecular FormulaC13H17N2+
Molecular Weight201.29 g/mol
Exact Mass201.14
IUPAC Name1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium
SMILESCc1ccccc1Cn1cc[n+](C)c1C
InChIInChI=1S/C13H17N2/c1-11-6-4-5-7-13(11)10-15-9-8-14(3)12(15)2/h4-9H,10H2,1-3H3/q+1
InChIKeyXYQNVKXHDFRSSH-UHFFFAOYSA-N
XLogP1.98
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.98
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-[[2-[[2-[(2,3-dimethylimidazol-3-ium-1-yl)methyl]phenyl]diselanyl]phenyl]methyl]-2,3-dimethylimidazol-3-ium
CID 102311995
3-bromo-1-[(2-methylphenyl)methyl]pyridin-2-one
CID 114761203
2,3,4-trimethyl-1-[(2-methylphenyl)methyl]pyrrole
CID 63926468
2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium
CID 153473067
2-(2,3-dimethylimidazol-3-ium-1-yl)acetaldehyde
CID 87431121
bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
1-[(2-methylphenyl)methyl]-5H-pyrrolo[3,2-c]pyridine-4-thione
CID 50742560
3-chloro-4-[(2-methylphenyl)methyl]-1,2,4-triazole
CID 63385384
N-methyl-1-[4-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 82471565
N-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66401206
1-ethyl-2,3-dimethylimidazol-3-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 141212969
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium?
The IUPAC name of 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium (CID 785054) is 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium?
The canonical SMILES for 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium is Cc1ccccc1Cn1cc[n+](C)c1C.
What is the InChIKey of 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium?
The InChIKey is XYQNVKXHDFRSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2/c1-11-6-4-5-7-13(11)10-15-9-8-14(3)12(15)2/h4-9H,10H2,1-3H3/q+1.
What are the key properties of 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium?
1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium has a molecular weight of 201.29 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium is sourced from PubChem (CID 785054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).