1-(3-phenylpropoxy)pyridin-1-ium

C14H16NO+ — CID 58571742

IUPAC1-(3-phenylpropoxy)pyridin-1-ium
SMILESc1ccc(CCCO[n+]2ccccc2)cc1
InChIInChI=1S/C14H16NO/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-6,8-9,11-12H,7,10,13H2/q+1
InChIKeyZLXAMHJEEVQMKM-UHFFFAOYSA-N
MW214.29 g/mol
LogP2.04
Rot. Bonds5

About 1-(3-phenylpropoxy)pyridin-1-ium

1-(3-phenylpropoxy)pyridin-1-ium (PubChem CID 58571742) has the molecular formula C14H16NO+ and a molecular weight of 214.29 g/mol. Its IUPAC name is 1-(3-phenylpropoxy)pyridin-1-ium.

Molecular Properties

Compound Name1-(3-phenylpropoxy)pyridin-1-ium
PubChem CID58571742
Molecular FormulaC14H16NO+
Molecular Weight214.29 g/mol
Exact Mass214.12
IUPAC Name1-(3-phenylpropoxy)pyridin-1-ium
SMILESc1ccc(CCCO[n+]2ccccc2)cc1
InChIInChI=1S/C14H16NO/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-6,8-9,11-12H,7,10,13H2/q+1
InChIKeyZLXAMHJEEVQMKM-UHFFFAOYSA-N
XLogP2.04
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 52.04
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

benzylethoxysilane
CID 66773279
4-phenylbutylbenzene
CID 141301927
2-[2-[2-[2-(3-phenylpropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138496429
methane;4-phenylbutylbenzene
CID 173386802
1,4-bis(3-phenylpropyl)benzene
CID 59467322
hafnium;4-phenylbutylbenzene
CID 175889972
CID 159131095
CID 159131095
8-(8-phenyloctoxy)octylbenzene
CID 56628536
3-phenylpropyl N-hydroxymethanimidate
CID 174745582
3-phenylperoxypropylbenzene
CID 88815818
oxo(3-phenylpropoxy)stannane
CID 173066095
3-(chloroamino)oxypropylbenzene
CID 140980785

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropoxy)pyridin-1-ium?
The IUPAC name of 1-(3-phenylpropoxy)pyridin-1-ium (CID 58571742) is 1-(3-phenylpropoxy)pyridin-1-ium.
What is the SMILES notation for 1-(3-phenylpropoxy)pyridin-1-ium?
The canonical SMILES for 1-(3-phenylpropoxy)pyridin-1-ium is c1ccc(CCCO[n+]2ccccc2)cc1.
What is the InChIKey of 1-(3-phenylpropoxy)pyridin-1-ium?
The InChIKey is ZLXAMHJEEVQMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16NO/c1-3-8-14(9-4-1)10-7-13-16-15-11-5-2-6-12-15/h1-6,8-9,11-12H,7,10,13H2/q+1.
What are the key properties of 1-(3-phenylpropoxy)pyridin-1-ium?
1-(3-phenylpropoxy)pyridin-1-ium has a molecular weight of 214.29 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropoxy)pyridin-1-ium is sourced from PubChem (CID 58571742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).