2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium

C27H34N+ — CID 170134321

IUPAC2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium
SMILESCCCCc1cccc(-c2cc(-c3cccc(CC(C)C)c3)ccc2C)[n+]1C
InChIInChI=1S/C27H34N/c1-6-7-12-25-13-9-14-27(28(25)5)26-19-24(16-15-21(26)4)23-11-8-10-22(18-23)17-20(2)3/h8-11,13-16,18-20H,6-7,12,17H2,1-5H3/q+1
InChIKeyKWYIEIMIZHNIMG-UHFFFAOYSA-N
MW372.58 g/mol
LogP6.69
Rot. Bonds7

About 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium

2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium (PubChem CID 170134321) has the molecular formula C27H34N+ and a molecular weight of 372.58 g/mol. Its IUPAC name is 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium.

Molecular Properties

Compound Name2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium
PubChem CID170134321
Molecular FormulaC27H34N+
Molecular Weight372.58 g/mol
Exact Mass372.27
IUPAC Name2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium
SMILESCCCCc1cccc(-c2cc(-c3cccc(CC(C)C)c3)ccc2C)[n+]1C
InChIInChI=1S/C27H34N/c1-6-7-12-25-13-9-14-27(28(25)5)26-19-24(16-15-21(26)4)23-11-8-10-22(18-23)17-20(2)3/h8-11,13-16,18-20H,6-7,12,17H2,1-5H3/q+1
InChIKeyKWYIEIMIZHNIMG-UHFFFAOYSA-N
XLogP6.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.58
LogP ≤ 56.69
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

2-methyl-5-[3-(2-methylpropyl)phenyl]aniline
CID 116545232
4-methyl-3-[3-(2-methylpropyl)phenyl]benzaldehyde
CID 105408260
1,3-dimethyl-6-(2-methylphenyl)-2-(2-methylpropyl)pyridin-1-ium
CID 164777978
1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]-4-(2-methylpropyl)pyridin-1-ium
CID 158625991
1,2,3-trimethyl-6-[2-methyl-4-(2-methylpropyl)phenyl]pyridin-1-ium
CID 123682313
4-(2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-(2-methylpropyl)phenyl]pyridin-1-ium
CID 159134566
1-methyl-2-(3-propylphenyl)benzene
CID 143365994
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
4-(3-butylphenyl)-2,6-dimethylphenol
CID 157070879
2-(5-butyl-2-methylphenyl)-1-methylpyridin-1-ium
CID 167365680
2-(2,5-dimethylphenyl)-1,6-dimethylpyridin-1-ium;2-[5-(3,5-dimethylphenyl)-2-methylphenyl]-1,3,4-trimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;2-[5-(4-fluorophenyl)-2-methylphenyl]-1,3,4-trimethylpyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-5-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-4-(2-methylpropyl)pyridin-1-ium;1-methyl-2-(2-methyl-5-phenylphenyl)-5-(2-methylpropyl)pyridin-1-ium
CID 159216420
2-hydroxy-5-[3-(2-methylpropyl)phenyl]benzonitrile
CID 116546535

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium?
The IUPAC name of 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium (CID 170134321) is 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium.
What is the SMILES notation for 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium?
The canonical SMILES for 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium is CCCCc1cccc(-c2cc(-c3cccc(CC(C)C)c3)ccc2C)[n+]1C.
What is the InChIKey of 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium?
The InChIKey is KWYIEIMIZHNIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N/c1-6-7-12-25-13-9-14-27(28(25)5)26-19-24(16-15-21(26)4)23-11-8-10-22(18-23)17-20(2)3/h8-11,13-16,18-20H,6-7,12,17H2,1-5H3/q+1.
What are the key properties of 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium?
2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium has a molecular weight of 372.58 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methyl-6-[2-methyl-5-[3-(2-methylpropyl)phenyl]phenyl]pyridin-1-ium is sourced from PubChem (CID 170134321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).