4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium

C27H40N+ — CID 167357700

IUPAC4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
SMILESCc1cc(C2(C)CCCC2)ccc1-c1cc(C(C)(C)C)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C27H40N/c1-19-16-20(27(8)14-10-11-15-27)12-13-21(19)24-17-22(25(2,3)4)23(18-28(24)9)26(5,6)7/h12-13,16-18H,10-11,14-15H2,1-9H3/q+1
InChIKeyZGBANRYIIRTHAI-UHFFFAOYSA-N
MW378.62 g/mol
LogP6.91
Rot. Bonds2

About 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium

4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium (PubChem CID 167357700) has the molecular formula C27H40N+ and a molecular weight of 378.62 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium.

Molecular Properties

Compound Name4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
PubChem CID167357700
Molecular FormulaC27H40N+
Molecular Weight378.62 g/mol
Exact Mass378.32
IUPAC Name4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
SMILESCc1cc(C2(C)CCCC2)ccc1-c1cc(C(C)(C)C)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C27H40N/c1-19-16-20(27(8)14-10-11-15-27)12-13-21(19)24-17-22(25(2,3)4)23(18-28(24)9)26(5,6)7/h12-13,16-18H,10-11,14-15H2,1-9H3/q+1
InChIKeyZGBANRYIIRTHAI-UHFFFAOYSA-N
XLogP6.91
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium
CID 167357505
5-cyclopentyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167357792
5-cyclohexyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167358000
5-cyclohexyl-1-methyl-2-[2-methyl-4-(1,4,4-trimethylcyclohexyl)phenyl]pyridin-1-ium
CID 167358019
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-4-cyclohexyl-1-methylpyridin-1-ium
CID 167358217
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
CID 167357583
2-(2,4-dimethylphenyl)-1-methyl-4,5-bis(2-methylbutan-2-yl)pyridin-1-ium
CID 153461096
4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 167358284
2-[6-(4-tert-butyl-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]propan-2-yl-trimethylsilane
CID 167357509
4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
CID 164727662

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium?
The IUPAC name of 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium (CID 167357700) is 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium.
What is the SMILES notation for 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium?
The canonical SMILES for 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium is Cc1cc(C2(C)CCCC2)ccc1-c1cc(C(C)(C)C)c(C(C)(C)C)c[n+]1C.
What is the InChIKey of 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium?
The InChIKey is ZGBANRYIIRTHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N/c1-19-16-20(27(8)14-10-11-15-27)12-13-21(19)24-17-22(25(2,3)4)23(18-28(24)9)26(5,6)7/h12-13,16-18H,10-11,14-15H2,1-9H3/q+1.
What are the key properties of 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium?
4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium has a molecular weight of 378.62 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium is sourced from PubChem (CID 167357700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).