4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium

C22H30N+ — CID 177075119

IUPAC4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1cc(CC(C)(C)C)cc[n+]1C)CCCC2
InChIInChI=1S/C22H30N/c1-16-12-18-8-6-7-9-19(18)14-20(16)21-13-17(10-11-23(21)5)15-22(2,3)4/h10-14H,6-9,15H2,1-5H3/q+1
InChIKeyYVVQXRZQKGLLSP-UHFFFAOYSA-N
MW308.49 g/mol
LogP4.95
Rot. Bonds2

About 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium

4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium (PubChem CID 177075119) has the molecular formula C22H30N+ and a molecular weight of 308.49 g/mol. Its IUPAC name is 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
PubChem CID177075119
Molecular FormulaC22H30N+
Molecular Weight308.49 g/mol
Exact Mass308.24
IUPAC Name4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
SMILESCc1cc2c(cc1-c1cc(CC(C)(C)C)cc[n+]1C)CCCC2
InChIInChI=1S/C22H30N/c1-16-12-18-8-6-7-9-19(18)14-20(16)21-13-17(10-11-23(21)5)15-22(2,3)4/h10-14H,6-9,15H2,1-5H3/q+1
InChIKeyYVVQXRZQKGLLSP-UHFFFAOYSA-N
XLogP4.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 54.95
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-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium
CID 160661708
4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium
CID 159134566
9-[4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium-2-yl]-8-methylbenzo[f]quinazoline
CID 147456602
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
2-methyl-1-(6-methyl-2,3-dihydro-1H-inden-5-yl)-6-(2-methylpropyl)isoquinolin-2-ium
CID 155638766
2-(3,6-dimethyldibenzofuran-4-yl)-4-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 164797795
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 140920752
2-(2,4-dimethyl-5-phenylphenyl)-5-(2,2-dimethylpropyl)-1-methylpyridin-1-ium
CID 169322190
1,3,5-trimethyl-2,6-bis(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
CID 140944337
4-cyclohexyl-1-methyl-2-[2-methyl-5-(2-methylphenyl)phenyl]pyridin-1-ium;4-cyclopentyl-1-methyl-2-[2-methyl-5-(2-methylphenyl)phenyl]pyridin-1-ium;4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(2-methylphenyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-(2-methylphenyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium;1-methyl-2-[2-methyl-5-(2-methylphenyl)phenyl]-4-propan-2-ylpyridin-1-ium
CID 157202209
1-methyl-2-(6-methyl-2,3-dihydro-1H-inden-5-yl)-5-propan-2-ylpyridin-1-ium
CID 177074930
ethane;1-methyl-2-(2-methylnaphthalen-1-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium;1-methyl-2-(2-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)pyridin-1-ium;1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium
CID 158481400

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium?
The IUPAC name of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium (CID 177075119) is 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium.
What is the SMILES notation for 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium?
The canonical SMILES for 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium is Cc1cc2c(cc1-c1cc(CC(C)(C)C)cc[n+]1C)CCCC2.
What is the InChIKey of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium?
The InChIKey is YVVQXRZQKGLLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N/c1-16-12-18-8-6-7-9-19(18)14-20(16)21-13-17(10-11-23(21)5)15-22(2,3)4/h10-14H,6-9,15H2,1-5H3/q+1.
What are the key properties of 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium?
4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium has a molecular weight of 308.49 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropyl)-1-methyl-2-(3-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyridin-1-ium is sourced from PubChem (CID 177075119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).