2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium

C15H21N2+ — CID 153473067

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](Cc2ccccc2C)c1C
InChIInChI=1S/C15H21N2/c1-4-9-16-10-11-17(14(16)3)12-15-8-6-5-7-13(15)2/h5-8,10-11H,4,9,12H2,1-3H3/q+1
InChIKeyROXRPJIIGWOOSM-UHFFFAOYSA-N
MW229.35 g/mol
LogP2.85
Rot. Bonds4

About 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium

2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium (PubChem CID 153473067) has the molecular formula C15H21N2+ and a molecular weight of 229.35 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium
PubChem CID153473067
Molecular FormulaC15H21N2+
Molecular Weight229.35 g/mol
Exact Mass229.17
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium
SMILESCCCn1cc[n+](Cc2ccccc2C)c1C
InChIInChI=1S/C15H21N2/c1-4-9-16-10-11-17(14(16)3)12-15-8-6-5-7-13(15)2/h5-8,10-11H,4,9,12H2,1-3H3/q+1
InChIKeyROXRPJIIGWOOSM-UHFFFAOYSA-N
XLogP2.85
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.35
LogP ≤ 52.85
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

2-methyl-1-propyl-3-[[3-(trifluoromethyl)phenyl]methyl]imidazol-3-ium bromide
CID 158626766
bis(2-methyl-1,3-dipropylimidazol-1-ium);sulfate
CID 86654827
1,2-dimethyl-3-[(2-methylphenyl)methyl]imidazol-1-ium
CID 785054
1-heptyl-2-methyl-3-(3-phenylpropyl)imidazol-3-ium
CID 87816507
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium (CID 153473067) is 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium is CCCn1cc[n+](Cc2ccccc2C)c1C.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium?
The InChIKey is ROXRPJIIGWOOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2/c1-4-9-16-10-11-17(14(16)3)12-15-8-6-5-7-13(15)2/h5-8,10-11H,4,9,12H2,1-3H3/q+1.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium?
2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium has a molecular weight of 229.35 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-propylimidazol-1-ium is sourced from PubChem (CID 153473067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).