1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium

C17H25N2O2+ — CID 153473060

IUPAC1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium
SMILESCCCCn1cc[n+](Cc2cc(OC)cc(OC)c2)c1C
InChIInChI=1S/C17H25N2O2/c1-5-6-7-18-8-9-19(14(18)2)13-15-10-16(20-3)12-17(11-15)21-4/h8-12H,5-7,13H2,1-4H3/q+1
InChIKeyRORQUAFCNNOXCG-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.95
Rot. Bonds7

About 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium

1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium (PubChem CID 153473060) has the molecular formula C17H25N2O2+ and a molecular weight of 289.40 g/mol. Its IUPAC name is 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium.

Molecular Properties

Compound Name1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium
PubChem CID153473060
Molecular FormulaC17H25N2O2+
Molecular Weight289.40 g/mol
Exact Mass289.19
IUPAC Name1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium
SMILESCCCCn1cc[n+](Cc2cc(OC)cc(OC)c2)c1C
InChIInChI=1S/C17H25N2O2/c1-5-6-7-18-8-9-19(14(18)2)13-15-10-16(20-3)12-17(11-15)21-4/h8-12H,5-7,13H2,1-4H3/q+1
InChIKeyRORQUAFCNNOXCG-UHFFFAOYSA-N
XLogP2.95
TPSA27.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[(5-fluoro-2-methoxyphenyl)methyl]-2-methylimidazol-3-ium
CID 153473092
1-butyl-3-dodecyl-2-methylimidazol-3-ium
CID 87805298
1-butyl-2-methyl-3-pentadecylimidazol-3-ium
CID 87809259
1-decyl-3-heptyl-2-methylimidazol-3-ium
CID 87808464
1-decyl-3-hexyl-2-methylimidazol-1-ium
CID 87806620
1-dodecyl-2-methyl-3-tridecylimidazol-3-ium
CID 87811515
1-hexadecyl-2-methyl-3-octylimidazol-1-ium
CID 87808241
1-decyl-2-methyl-3-octylimidazol-1-ium
CID 87807208
1-decyl-2-methyl-3-undecylimidazol-3-ium
CID 87809512
2-methyl-1-pentadecyl-3-pentylimidazol-3-ium
CID 87808754
1-hexadecyl-2-methyl-3-undecylimidazol-3-ium
CID 87808265
2-methyl-1-nonadecyl-3-tetradecylimidazol-1-ium
CID 87896798

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium?
The IUPAC name of 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium (CID 153473060) is 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium.
What is the SMILES notation for 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium?
The canonical SMILES for 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium is CCCCn1cc[n+](Cc2cc(OC)cc(OC)c2)c1C.
What is the InChIKey of 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium?
The InChIKey is RORQUAFCNNOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N2O2/c1-5-6-7-18-8-9-19(14(18)2)13-15-10-16(20-3)12-17(11-15)21-4/h8-12H,5-7,13H2,1-4H3/q+1.
What are the key properties of 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium?
1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium has a molecular weight of 289.40 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3,5-dimethoxyphenyl)methyl]-2-methylimidazol-3-ium is sourced from PubChem (CID 153473060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).