4-methyl-1-(3-phenoxypropyl)pyridin-1-ium

C15H18NO+ — CID 167713524

IUPAC4-methyl-1-(3-phenoxypropyl)pyridin-1-ium
SMILESCc1cc[n+](CCCOc2ccccc2)cc1
InChIInChI=1S/C15H18NO/c1-14-8-11-16(12-9-14)10-5-13-17-15-6-3-2-4-7-15/h2-4,6-9,11-12H,5,10,13H2,1H3/q+1
InChIKeyONFIZAHRDPFVQI-UHFFFAOYSA-N
MW228.31 g/mol
LogP2.75
Rot. Bonds5

About 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium

4-methyl-1-(3-phenoxypropyl)pyridin-1-ium (PubChem CID 167713524) has the molecular formula C15H18NO+ and a molecular weight of 228.31 g/mol. Its IUPAC name is 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium.

Molecular Properties

Compound Name4-methyl-1-(3-phenoxypropyl)pyridin-1-ium
PubChem CID167713524
Molecular FormulaC15H18NO+
Molecular Weight228.31 g/mol
Exact Mass228.14
IUPAC Name4-methyl-1-(3-phenoxypropyl)pyridin-1-ium
SMILESCc1cc[n+](CCCOc2ccccc2)cc1
InChIInChI=1S/C15H18NO/c1-14-8-11-16(12-9-14)10-5-13-17-15-6-3-2-4-7-15/h2-4,6-9,11-12H,5,10,13H2,1H3/q+1
InChIKeyONFIZAHRDPFVQI-UHFFFAOYSA-N
XLogP2.75
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 52.75
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-[3-[4-(3-pyridin-1-ium-1-ylpropoxy)phenoxy]propyl]pyridin-1-ium
CID 157422962
1-(12-phenoxydodecyl)pyridin-1-ium
CID 102367182
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
4-methyl-1-[10-(4-methylpyridin-1-ium-1-yl)decyl]pyridin-1-ium;tetrahydrobromide
CID 174105717
1-methyl-4-(5-phenoxypentyl)benzene
CID 19755668
1-methyl-4-(3-phenoxypropylsulfanyl)benzene
CID 101473758
4-methyl-1-(2-phenylethyl)pyridin-1-ium bromide
CID 19969323
N-[2-(4-methylphenoxy)ethyl]-2-phenoxyethanamine;hydrochloride
CID 18793114
4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
3-pyridin-1-ium-1-ylpropyl 4-methylbenzenesulfonate
CID 88637088
4-methyl-1-[5-(4-phenylphenyl)pentyl]pyridin-1-ium bromide
CID 24781680
pentoxybenzene;undecane
CID 174778179

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium?
The IUPAC name of 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium (CID 167713524) is 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium.
What is the SMILES notation for 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium?
The canonical SMILES for 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium is Cc1cc[n+](CCCOc2ccccc2)cc1.
What is the InChIKey of 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium?
The InChIKey is ONFIZAHRDPFVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18NO/c1-14-8-11-16(12-9-14)10-5-13-17-15-6-3-2-4-7-15/h2-4,6-9,11-12H,5,10,13H2,1H3/q+1.
What are the key properties of 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium?
4-methyl-1-(3-phenoxypropyl)pyridin-1-ium has a molecular weight of 228.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(3-phenoxypropyl)pyridin-1-ium is sourced from PubChem (CID 167713524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).