1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium

C38H54NO+ — CID 67810130

IUPAC1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C38H54NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-39-32-29-36(30-33-39)24-23-35-25-27-38(28-26-35)40-34-37-21-18-17-19-22-37/h17-19,21-30,32-33H,2-16,20,31,34H2,1H3/q+1
InChIKeyNRJINONUHWVJOZ-UHFFFAOYSA-N
MW540.86 g/mol
LogP10.98
Rot. Bonds22

About 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium

1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium (PubChem CID 67810130) has the molecular formula C38H54NO+ and a molecular weight of 540.86 g/mol. Its IUPAC name is 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium
PubChem CID67810130
Molecular FormulaC38H54NO+
Molecular Weight540.86 g/mol
Exact Mass540.42
IUPAC Name1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C38H54NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-39-32-29-36(30-33-39)24-23-35-25-27-38(28-26-35)40-34-37-21-18-17-19-22-37/h17-19,21-30,32-33H,2-16,20,31,34H2,1H3/q+1
InChIKeyNRJINONUHWVJOZ-UHFFFAOYSA-N
XLogP10.98
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.86
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-decyl-4-[(E)-2-(4-docosoxyphenyl)ethenyl]pyridin-1-ium bromide
CID 19067619
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
phenoxymethylbenzene;tetradecane
CID 175006528
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
CID 76565841
tributyl-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]stannane
CID 25214897
[4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]phenyl] acetate
CID 67809967
1-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
1,3-bis(phenylmethoxy)-5-[2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 53395274
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium?
The IUPAC name of 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium (CID 67810130) is 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium.
What is the SMILES notation for 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium?
The canonical SMILES for 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccc(C=Cc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium?
The InChIKey is NRJINONUHWVJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-31-39-32-29-36(30-33-39)24-23-35-25-27-38(28-26-35)40-34-37-21-18-17-19-22-37/h17-19,21-30,32-33H,2-16,20,31,34H2,1H3/q+1.
What are the key properties of 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium?
1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium has a molecular weight of 540.86 g/mol, XLogP of 10.98, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium is sourced from PubChem (CID 67810130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).