5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium

C26H38N+ — CID 177074971

IUPAC5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
SMILESCc1cc2c(cc1-c1ccc(C(C)(C)C)c[n+]1C)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C26H38N/c1-17-14-20-21(25(7,8)26(9,10)24(20,5)6)15-19(17)22-13-12-18(16-27(22)11)23(2,3)4/h12-16H,1-11H3/q+1
InChIKeyGXRPJOHHWHBQMW-UHFFFAOYSA-N
MW364.60 g/mol
LogP6.38
Rot. Bonds1

About 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium

5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium (PubChem CID 177074971) has the molecular formula C26H38N+ and a molecular weight of 364.60 g/mol. Its IUPAC name is 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
PubChem CID177074971
Molecular FormulaC26H38N+
Molecular Weight364.60 g/mol
Exact Mass364.30
IUPAC Name5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium
SMILESCc1cc2c(cc1-c1ccc(C(C)(C)C)c[n+]1C)C(C)(C)C(C)(C)C2(C)C
InChIInChI=1S/C26H38N/c1-17-14-20-21(25(7,8)26(9,10)24(20,5)6)15-19(17)22-13-12-18(16-27(22)11)23(2,3)4/h12-16H,1-11H3/q+1
InChIKeyGXRPJOHHWHBQMW-UHFFFAOYSA-N
XLogP6.38
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.60
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium with MolForge

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Related Compounds

2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1,5-dimethylpyridin-1-ium
CID 177075003
5-tert-butyl-1-methyl-2-(5,5,8,8-tetradeuterio-3-methyl-6,7-dihydronaphthalen-2-yl)pyridin-1-ium
CID 177074933
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
5-tert-butyl-1-methyl-2-[2-methyl-5-(1,1,4,4,5,5,8,8-octamethyl-2,3,6,7-tetrahydroanthracen-9-yl)-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 177270944
5-tert-butyl-1-methyl-2-(3-methyl-5,6,7,8,8a,9,10,10a-octahydroanthracen-2-yl)pyridin-1-ium
CID 177074928
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
5-(5-tert-butyl-1-methylpyridin-1-ium-2-yl)-4-methyl-2-(trideuteriomethyl)pyridine
CID 169300729
2-[6-(4-tert-butyl-2-methylphenyl)-1-methylpyridin-1-ium-3-yl]-2-methylpropanenitrile
CID 167357486
1-methyl-2-[2-methyl-4-(2-methylbutan-2-yl)phenyl]-5-(3-methylpentan-3-yl)pyridin-1-ium
CID 167358015
2-[4-[5-(2-cyanopropan-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylphenyl]-2-methylpropanenitrile
CID 167358214
2-(4-tert-butyl-2-methylphenyl)-5-(1-deuterio-4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium
CID 167357472
1-methyl-2-(1,5,8,9,9,10,10,11,11-nonamethyl-4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)pyridin-1-ium
CID 140720316

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium?
The IUPAC name of 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium (CID 177074971) is 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium is Cc1cc2c(cc1-c1ccc(C(C)(C)C)c[n+]1C)C(C)(C)C(C)(C)C2(C)C.
What is the InChIKey of 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium?
The InChIKey is GXRPJOHHWHBQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N/c1-17-14-20-21(25(7,8)26(9,10)24(20,5)6)15-19(17)22-13-12-18(16-27(22)11)23(2,3)4/h12-16H,1-11H3/q+1.
What are the key properties of 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium?
5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium has a molecular weight of 364.60 g/mol, XLogP of 6.38, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 177074971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).