2-methyl-1-(4-methylpentoxy)pyridin-1-ium

C12H20NO+ — CID 162406580

IUPAC2-methyl-1-(4-methylpentoxy)pyridin-1-ium
SMILESCc1cccc[n+]1OCCCC(C)C
InChIInChI=1S/C12H20NO/c1-11(2)7-6-10-14-13-9-5-4-8-12(13)3/h4-5,8-9,11H,6-7,10H2,1-3H3/q+1
InChIKeyIIBBZRHVUMBWIC-UHFFFAOYSA-N
MW194.30 g/mol
LogP2.15
Rot. Bonds5

About 2-methyl-1-(4-methylpentoxy)pyridin-1-ium

2-methyl-1-(4-methylpentoxy)pyridin-1-ium (PubChem CID 162406580) has the molecular formula C12H20NO+ and a molecular weight of 194.30 g/mol. Its IUPAC name is 2-methyl-1-(4-methylpentoxy)pyridin-1-ium.

Molecular Properties

Compound Name2-methyl-1-(4-methylpentoxy)pyridin-1-ium
PubChem CID162406580
Molecular FormulaC12H20NO+
Molecular Weight194.30 g/mol
Exact Mass194.15
IUPAC Name2-methyl-1-(4-methylpentoxy)pyridin-1-ium
SMILESCc1cccc[n+]1OCCCC(C)C
InChIInChI=1S/C12H20NO/c1-11(2)7-6-10-14-13-9-5-4-8-12(13)3/h4-5,8-9,11H,6-7,10H2,1-3H3/q+1
InChIKeyIIBBZRHVUMBWIC-UHFFFAOYSA-N
XLogP2.15
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylpentoxy)-4-phenoxybenzene
CID 118535405
1-methyl-2-(4-methylpentyl)pyridin-1-ium
CID 58357284
1-(4-methylpentoxy)-4-phenylbenzene
CID 19777688
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
1-(4-methylpentoxy)naphthalene
CID 83168126
1,2-dimethyl-3-(4-methylpentoxy)benzene
CID 103432295
4-methylpentyl 2-methylbenzoate
CID 576918
1-(chloromethyl)-2-(4-methylpentoxy)benzene
CID 29004036
1-[2-(4-methylpentoxy)phenyl]ethanol
CID 112684876
N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 113223004
5-methyl-1-phenylhexan-1-ol
CID 10997859
1-(4-methylpentoxy)-4-[(E)-2-phenylethenyl]benzene
CID 118960625

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylpentoxy)pyridin-1-ium?
The IUPAC name of 2-methyl-1-(4-methylpentoxy)pyridin-1-ium (CID 162406580) is 2-methyl-1-(4-methylpentoxy)pyridin-1-ium.
What is the SMILES notation for 2-methyl-1-(4-methylpentoxy)pyridin-1-ium?
The canonical SMILES for 2-methyl-1-(4-methylpentoxy)pyridin-1-ium is Cc1cccc[n+]1OCCCC(C)C.
What is the InChIKey of 2-methyl-1-(4-methylpentoxy)pyridin-1-ium?
The InChIKey is IIBBZRHVUMBWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20NO/c1-11(2)7-6-10-14-13-9-5-4-8-12(13)3/h4-5,8-9,11H,6-7,10H2,1-3H3/q+1.
What are the key properties of 2-methyl-1-(4-methylpentoxy)pyridin-1-ium?
2-methyl-1-(4-methylpentoxy)pyridin-1-ium has a molecular weight of 194.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylpentoxy)pyridin-1-ium is sourced from PubChem (CID 162406580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).