2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium

C29H36NO2+ — CID 100917341

IUPAC2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium
SMILESC=Cc1cccc[n+]1CCCCCCCCCOc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H36NO2/c1-3-27-13-9-11-23-30(27)22-10-7-5-4-6-8-12-24-32-29-20-16-26(17-21-29)25-14-18-28(31-2)19-15-25/h3,9,11,13-21,23H,1,4-8,10,12,22,24H2,2H3/q+1
InChIKeySDZTUXFHQUBEHN-UHFFFAOYSA-N
MW430.61 g/mol
LogP7.10
Rot. Bonds14

About 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium

2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium (PubChem CID 100917341) has the molecular formula C29H36NO2+ and a molecular weight of 430.61 g/mol. Its IUPAC name is 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium.

Molecular Properties

Compound Name2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium
PubChem CID100917341
Molecular FormulaC29H36NO2+
Molecular Weight430.61 g/mol
Exact Mass430.27
IUPAC Name2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium
SMILESC=Cc1cccc[n+]1CCCCCCCCCOc1ccc(-c2ccc(OC)cc2)cc1
InChIInChI=1S/C29H36NO2/c1-3-27-13-9-11-23-30(27)22-10-7-5-4-6-8-12-24-32-29-20-16-26(17-21-29)25-14-18-28(31-2)19-15-25/h3,9,11,13-21,23H,1,4-8,10,12,22,24H2,2H3/q+1
InChIKeySDZTUXFHQUBEHN-UHFFFAOYSA-N
XLogP7.10
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.61
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium?
The IUPAC name of 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium (CID 100917341) is 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium.
What is the SMILES notation for 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium?
The canonical SMILES for 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium is C=Cc1cccc[n+]1CCCCCCCCCOc1ccc(-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium?
The InChIKey is SDZTUXFHQUBEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36NO2/c1-3-27-13-9-11-23-30(27)22-10-7-5-4-6-8-12-24-32-29-20-16-26(17-21-29)25-14-18-28(31-2)19-15-25/h3,9,11,13-21,23H,1,4-8,10,12,22,24H2,2H3/q+1.
What are the key properties of 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium?
2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium has a molecular weight of 430.61 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-[9-[4-(4-methoxyphenyl)phenoxy]nonyl]pyridin-1-ium is sourced from PubChem (CID 100917341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).