1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium

C22H31NO2 — CID 156692937

IUPAC1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
SMILESCCCCCCCCCCCOc1cccc(-c2cc[n+]([O-])cc2)c1
InChIInChI=1S/C22H31NO2/c1-2-3-4-5-6-7-8-9-10-18-25-22-13-11-12-21(19-22)20-14-16-23(24)17-15-20/h11-17,19H,2-10,18H2,1H3
InChIKeyYVGDSNYILXJGBX-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.90
Rot. Bonds12

About 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium

1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium (PubChem CID 156692937) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
PubChem CID156692937
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium
SMILESCCCCCCCCCCCOc1cccc(-c2cc[n+]([O-])cc2)c1
InChIInChI=1S/C22H31NO2/c1-2-3-4-5-6-7-8-9-10-18-25-22-13-11-12-21(19-22)20-14-16-23(24)17-15-20/h11-17,19H,2-10,18H2,1H3
InChIKeyYVGDSNYILXJGBX-UHFFFAOYSA-N
XLogP5.90
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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3-hexoxy-5-(3-hexoxyphenyl)pyridazine
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Frequently Asked Questions

What is the IUPAC name of 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium?
The IUPAC name of 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium (CID 156692937) is 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium.
What is the SMILES notation for 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium?
The canonical SMILES for 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium is CCCCCCCCCCCOc1cccc(-c2cc[n+]([O-])cc2)c1.
What is the InChIKey of 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium?
The InChIKey is YVGDSNYILXJGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-2-3-4-5-6-7-8-9-10-18-25-22-13-11-12-21(19-22)20-14-16-23(24)17-15-20/h11-17,19H,2-10,18H2,1H3.
What are the key properties of 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium?
1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium has a molecular weight of 341.50 g/mol, XLogP of 5.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-(3-undecoxyphenyl)pyridin-1-ium is sourced from PubChem (CID 156692937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).