3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium

C25H35NO2 — CID 101054742

IUPAC3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C25H35NO2/c1-2-3-4-5-6-7-8-9-10-11-21-28-25-18-16-23(17-19-25)14-15-24-13-12-20-26(27)22-24/h12-20,22H,2-11,21H2,1H3/b15-14+
InChIKeyZGJFZNDRNUCRAW-CCEZHUSRSA-N
MW381.56 g/mol
LogP6.79
Rot. Bonds14

About 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium

3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium (PubChem CID 101054742) has the molecular formula C25H35NO2 and a molecular weight of 381.56 g/mol. Its IUPAC name is 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium.

Molecular Properties

Compound Name3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium
PubChem CID101054742
Molecular FormulaC25H35NO2
Molecular Weight381.56 g/mol
Exact Mass381.27
IUPAC Name3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2ccc[n+]([O-])c2)cc1
InChIInChI=1S/C25H35NO2/c1-2-3-4-5-6-7-8-9-10-11-21-28-25-18-16-23(17-19-25)14-15-24-13-12-20-26(27)22-24/h12-20,22H,2-11,21H2,1H3/b15-14+
InChIKeyZGJFZNDRNUCRAW-CCEZHUSRSA-N
XLogP6.79
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.56
LogP ≤ 56.79
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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Related Compounds

1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
CID 100920114
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
9,10-bis[(E)-2-(4-heptoxyphenyl)ethenyl]anthracene
CID 102099512
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
CID 19067619
1-oxido-4-tridecoxypyridin-1-ium
CID 139607437
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium?
The IUPAC name of 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium (CID 101054742) is 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium.
What is the SMILES notation for 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium?
The canonical SMILES for 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium is CCCCCCCCCCCCOc1ccc(/C=C/c2ccc[n+]([O-])c2)cc1.
What is the InChIKey of 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium?
The InChIKey is ZGJFZNDRNUCRAW-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H35NO2/c1-2-3-4-5-6-7-8-9-10-11-21-28-25-18-16-23(17-19-25)14-15-24-13-12-20-26(27)22-24/h12-20,22H,2-11,21H2,1H3/b15-14+.
What are the key properties of 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium?
3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium has a molecular weight of 381.56 g/mol, XLogP of 6.79, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium is sourced from PubChem (CID 101054742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).