4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium

C34H65NO3P+ — CID 25105250

IUPAC4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium
SMILESCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCC)c1cc[n+](C)cc1
InChIInChI=1S/C34H65NO3P/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-37-39(36,34-28-30-35(3)31-29-34)38-33-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-31H,4-27,32-33H2,1-3H3/q+1
InChIKeyWNGBBKYSOFKQNN-UHFFFAOYSA-N
MW566.87 g/mol
LogP10.76
Rot. Bonds29

About 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium

4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium (PubChem CID 25105250) has the molecular formula C34H65NO3P+ and a molecular weight of 566.87 g/mol. Its IUPAC name is 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium.

Molecular Properties

Compound Name4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium
PubChem CID25105250
Molecular FormulaC34H65NO3P+
Molecular Weight566.87 g/mol
Exact Mass566.47
IUPAC Name4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium
SMILESCCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCC)c1cc[n+](C)cc1
InChIInChI=1S/C34H65NO3P/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-37-39(36,34-28-30-35(3)31-29-34)38-33-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-31H,4-27,32-33H2,1-3H3/q+1
InChIKeyWNGBBKYSOFKQNN-UHFFFAOYSA-N
XLogP10.76
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.87
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

di(tridecoxy)phosphorylbenzene
CID 87531060
1-butan-2-yl-4-didodecoxyphosphorylbenzene
CID 166057617
[2-methylpropoxy(tridecoxy)phosphoryl]benzene
CID 91723456
4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride
CID 25105456
1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium
CID 25105388
1-chloro-4-dipropoxyphosphorylbenzene
CID 86198706
[decoxy(phenyl)phosphoryl]benzene
CID 135066173
1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium
CID 25105459
dipropoxyphosphorylbenzene
CID 11736632
diheptyl hexyl phosphate
CID 175578950
dodecyl dioctyl phosphate
CID 57134013
1-(4-dibutoxyphosphorylphenyl)-3-docosylurea
CID 18968654

Frequently Asked Questions

What is the IUPAC name of 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium?
The IUPAC name of 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium (CID 25105250) is 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium.
What is the SMILES notation for 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium?
The canonical SMILES for 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium is CCCCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCCCC)c1cc[n+](C)cc1.
What is the InChIKey of 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium?
The InChIKey is WNGBBKYSOFKQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65NO3P/c1-4-6-8-10-12-14-16-18-20-22-24-26-32-37-39(36,34-28-30-35(3)31-29-34)38-33-27-25-23-21-19-17-15-13-11-9-7-5-2/h28-31H,4-27,32-33H2,1-3H3/q+1.
What are the key properties of 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium?
4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium has a molecular weight of 566.87 g/mol, XLogP of 10.76, 29 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium is sourced from PubChem (CID 25105250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).