1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium

C15H21N2O+ — CID 101396789

IUPAC1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium
SMILESCOc1ccc(C[n+]2ccn(C(C)(C)C)c2)cc1
InChIInChI=1S/C15H21N2O/c1-15(2,3)17-10-9-16(12-17)11-13-5-7-14(18-4)8-6-13/h5-10,12H,11H2,1-4H3/q+1
InChIKeyGAQPSRSOGGISRI-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.59
Rot. Bonds3

About 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium

1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium (PubChem CID 101396789) has the molecular formula C15H21N2O+ and a molecular weight of 245.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium
PubChem CID101396789
Molecular FormulaC15H21N2O+
Molecular Weight245.35 g/mol
Exact Mass245.16
IUPAC Name1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium
SMILESCOc1ccc(C[n+]2ccn(C(C)(C)C)c2)cc1
InChIInChI=1S/C15H21N2O/c1-15(2,3)17-10-9-16(12-17)11-13-5-7-14(18-4)8-6-13/h5-10,12H,11H2,1-4H3/q+1
InChIKeyGAQPSRSOGGISRI-UHFFFAOYSA-N
XLogP2.59
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-tert-butyl-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 169077655
4-chloro-1-[(4-methoxyphenyl)methyl]pyridin-1-ium bromide
CID 20519245
1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061302
1-benzyl-4-methoxypyridin-1-ium chloride
CID 86092210
1-[(4-decoxyphenyl)methyl]-3-[6-[3-[(4-decoxyphenyl)methyl]imidazol-3-ium-1-yl]hexyl]imidazol-1-ium dibromide
CID 175686330
2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methyl]-2,2-diphenylacetamide chloride
CID 10005142
3-(14-iodotetradecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium
CID 10651839
1-tert-butyl-3-(9,9-dimethyldecyl)imidazol-3-ium
CID 142459296
1-benzyl-3-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-tritriacontafluorohexadecyl)imidazol-1-ium
CID 87213334
1-methoxy-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 11206354
4,5-bis(4-methoxyphenyl)-1,3-bis[(4-methoxyphenyl)methyl]imidazol-1-ium
CID 102341910
2-hydroxy-N-[[1-[(4-methoxyphenyl)methyl]pyridin-1-ium-3-yl]methyl]-2,2-diphenylacetamide chloride
CID 139752444

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium?
The IUPAC name of 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium (CID 101396789) is 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium.
What is the SMILES notation for 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium?
The canonical SMILES for 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium is COc1ccc(C[n+]2ccn(C(C)(C)C)c2)cc1.
What is the InChIKey of 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium?
The InChIKey is GAQPSRSOGGISRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N2O/c1-15(2,3)17-10-9-16(12-17)11-13-5-7-14(18-4)8-6-13/h5-10,12H,11H2,1-4H3/q+1.
What are the key properties of 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium?
1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium has a molecular weight of 245.35 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-methoxyphenyl)methyl]imidazol-3-ium is sourced from PubChem (CID 101396789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).