4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide

C32H50INO — CID 67771896

IUPAC4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide
SMILESC=Cc1cc[n+](CCCCCCCCCCCCCCCCCC)c(-c2ccc(OC)cc2)c1.[I-]
InChIInChI=1S/C32H50NO.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-33-27-25-29(5-2)28-32(33)30-21-23-31(34-3)24-22-30;/h5,21-25,27-28H,2,4,6-20,26H2,1,3H3;1H/q+1;/p-1
InChIKeyXVNGDZTUPYRJFF-UHFFFAOYSA-M
MW591.66 g/mol
LogP6.56
Rot. Bonds20

About 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide

4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide (PubChem CID 67771896) has the molecular formula C32H50INO and a molecular weight of 591.66 g/mol. Its IUPAC name is 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide.

Molecular Properties

Compound Name4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide
PubChem CID67771896
Molecular FormulaC32H50INO
Molecular Weight591.66 g/mol
Exact Mass591.29
IUPAC Name4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide
SMILESC=Cc1cc[n+](CCCCCCCCCCCCCCCCCC)c(-c2ccc(OC)cc2)c1.[I-]
InChIInChI=1S/C32H50NO.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-33-27-25-29(5-2)28-32(33)30-21-23-31(34-3)24-22-30;/h5,21-25,27-28H,2,4,6-20,26H2,1,3H3;1H/q+1;/p-1
InChIKeyXVNGDZTUPYRJFF-UHFFFAOYSA-M
XLogP6.56
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide?
The IUPAC name of 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide (CID 67771896) is 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide.
What is the SMILES notation for 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide?
The canonical SMILES for 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide is C=Cc1cc[n+](CCCCCCCCCCCCCCCCCC)c(-c2ccc(OC)cc2)c1.[I-].
What is the InChIKey of 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide?
The InChIKey is XVNGDZTUPYRJFF-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H50NO.HI/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-33-27-25-29(5-2)28-32(33)30-21-23-31(34-3)24-22-30;/h5,21-25,27-28H,2,4,6-20,26H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide?
4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide has a molecular weight of 591.66 g/mol, XLogP of 6.56, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-2-(4-methoxyphenyl)-1-octadecylpyridin-1-ium iodide is sourced from PubChem (CID 67771896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).