5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium

C27H40N+ — CID 167357505

IUPAC5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium
SMILESCc1cc(C2(C)CCCCC2)ccc1-c1cc(C(C)C)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C27H40N/c1-19(2)23-17-25(28(8)18-24(23)26(4,5)6)22-13-12-21(16-20(22)3)27(7)14-10-9-11-15-27/h12-13,16-19H,9-11,14-15H2,1-8H3/q+1
InChIKeyQOWZBIAZMIBWEO-UHFFFAOYSA-N
MW378.62 g/mol
LogP7.13
Rot. Bonds3

About 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium

5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium (PubChem CID 167357505) has the molecular formula C27H40N+ and a molecular weight of 378.62 g/mol. Its IUPAC name is 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium
PubChem CID167357505
Molecular FormulaC27H40N+
Molecular Weight378.62 g/mol
Exact Mass378.32
IUPAC Name5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium
SMILESCc1cc(C2(C)CCCCC2)ccc1-c1cc(C(C)C)c(C(C)(C)C)c[n+]1C
InChIInChI=1S/C27H40N/c1-19(2)23-17-25(28(8)18-24(23)26(4,5)6)22-13-12-21(16-20(22)3)27(7)14-10-9-11-15-27/h12-13,16-19H,9-11,14-15H2,1-8H3/q+1
InChIKeyQOWZBIAZMIBWEO-UHFFFAOYSA-N
XLogP7.13
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.62
LogP ≤ 57.13
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

4,5-ditert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167357700
5-cyclohexyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167358000
4-tert-butyl-1-methyl-2-(2-methylphenyl)-5-propan-2-ylpyridin-1-ium
CID 164727662
5-cyclopentyl-1-methyl-2-[2-methyl-4-(1-methylcyclopentyl)phenyl]pyridin-1-ium
CID 167357792
5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium
CID 172534914
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)-4-cyclohexyl-1-methylpyridin-1-ium
CID 167358217
[5-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-4-yl]-trimethylgermane
CID 159317018
2-(4-ethyl-2-methylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 123587702
4-tert-butyl-2-(4-tert-butyl-2-methylphenyl)-1-methyl-5-(2-methylpropyl)pyridin-1-ium
CID 167358284
2-(4-tert-butyl-2-methylphenyl)-5-(2-cyclopentylpropan-2-yl)-1,4-dimethylpyridin-1-ium
CID 167357583
[2-(2,4-dimethylphenyl)-1-methyl-5-propan-2-ylpyridin-1-ium-4-yl]-trimethylsilane
CID 160741756

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium?
The IUPAC name of 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium (CID 167357505) is 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium?
The canonical SMILES for 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium is Cc1cc(C2(C)CCCCC2)ccc1-c1cc(C(C)C)c(C(C)(C)C)c[n+]1C.
What is the InChIKey of 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium?
The InChIKey is QOWZBIAZMIBWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N/c1-19(2)23-17-25(28(8)18-24(23)26(4,5)6)22-13-12-21(16-20(22)3)27(7)14-10-9-11-15-27/h12-13,16-19H,9-11,14-15H2,1-8H3/q+1.
What are the key properties of 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium?
5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium has a molecular weight of 378.62 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-methyl-2-[2-methyl-4-(1-methylcyclohexyl)phenyl]-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 167357505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).