1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium

C24H33NO2 — CID 100920114

IUPAC1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
SMILESCCCCCCCCCCCOc1ccc(/C=C/c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C24H33NO2/c1-2-3-4-5-6-7-8-9-10-21-27-24-15-13-22(14-16-24)11-12-23-17-19-25(26)20-18-23/h11-20H,2-10,21H2,1H3/b12-11+
InChIKeyGMOHTOUIXPQTLY-VAWYXSNFSA-N
MW367.53 g/mol
LogP6.40
Rot. Bonds13

About 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium

1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium (PubChem CID 100920114) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
PubChem CID100920114
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium
SMILESCCCCCCCCCCCOc1ccc(/C=C/c2cc[n+]([O-])cc2)cc1
InChIInChI=1S/C24H33NO2/c1-2-3-4-5-6-7-8-9-10-21-27-24-15-13-22(14-16-24)11-12-23-17-19-25(26)20-18-23/h11-20H,2-10,21H2,1H3/b12-11+
InChIKeyGMOHTOUIXPQTLY-VAWYXSNFSA-N
XLogP6.40
TPSA36.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 56.40
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-tridecoxypyridin-1-ium
CID 139607437
3-[(E)-2-(4-dodecoxyphenyl)ethenyl]-1-oxidopyridin-1-ium
CID 101054742
1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
CID 19067619
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
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
3-(4-hexoxyphenyl)-N-methylprop-2-en-1-amine
CID 169474720
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium (CID 100920114) is 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium is CCCCCCCCCCCOc1ccc(/C=C/c2cc[n+]([O-])cc2)cc1.
What is the InChIKey of 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium?
The InChIKey is GMOHTOUIXPQTLY-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H33NO2/c1-2-3-4-5-6-7-8-9-10-21-27-24-15-13-22(14-16-24)11-12-23-17-19-25(26)20-18-23/h11-20H,2-10,21H2,1H3/b12-11+.
What are the key properties of 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium?
1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium has a molecular weight of 367.53 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-4-[(E)-2-(4-undecoxyphenyl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 100920114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).