1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium

C31H48N+ — CID 44630420

IUPAC1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C31H48N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-28-25-31(26-29-32)24-23-30-21-18-17-19-22-30/h17-19,21-26,28-29H,2-16,20,27H2,1H3/q+1/b24-23+
InChIKeyNPLISAHFBGJFLE-WCWDXBQESA-N
MW434.73 g/mol
LogP9.41
Rot. Bonds19

About 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium

1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium (PubChem CID 44630420) has the molecular formula C31H48N+ and a molecular weight of 434.73 g/mol. Its IUPAC name is 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium.

Molecular Properties

Compound Name1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
PubChem CID44630420
Molecular FormulaC31H48N+
Molecular Weight434.73 g/mol
Exact Mass434.38
IUPAC Name1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccccc2)cc1
InChIInChI=1S/C31H48N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-28-25-31(26-29-32)24-23-30-21-18-17-19-22-30/h17-19,21-26,28-29H,2-16,20,27H2,1H3/q+1/b24-23+
InChIKeyNPLISAHFBGJFLE-WCWDXBQESA-N
XLogP9.41
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.73
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-butyl-4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]pyridin-1-ium
CID 85447470
4-[(E)-2-phenylethenyl]-1-[3-[4-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium
CID 100917336
4-[2-(1-nonylpyridin-1-ium-4-yl)ethenyl]phenol
CID 76565841
1-octadecyl-4-[2-(4-phenylmethoxyphenyl)ethenyl]pyridin-1-ium
CID 67810130
1-dodecyl-4-(2-pyridin-4-ylethenyl)pyridin-1-ium bromide
CID 71348914
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847

Frequently Asked Questions

What is the IUPAC name of 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium?
The IUPAC name of 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium (CID 44630420) is 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium.
What is the SMILES notation for 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium?
The canonical SMILES for 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium is CCCCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2ccccc2)cc1.
What is the InChIKey of 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium?
The InChIKey is NPLISAHFBGJFLE-WCWDXBQESA-N. The full InChI is InChI=1S/C31H48N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-27-32-28-25-31(26-29-32)24-23-30-21-18-17-19-22-30/h17-19,21-26,28-29H,2-16,20,27H2,1H3/q+1/b24-23+.
What are the key properties of 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium?
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium has a molecular weight of 434.73 g/mol, XLogP of 9.41, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium is sourced from PubChem (CID 44630420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).