1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium

C42H79NO3P+ — CID 25105388

IUPAC1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(CCCCc1cc[n+](C)cc1)OCCCCCCCCCCCCCC
InChIInChI=1S/C42H79NO3P/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-32-40-46-47(44,41-33-30-34-42-35-37-43(3)38-36-42)45-39-31-28-26-24-22-17-15-13-11-9-7-5-2/h18-19,35-38H,4-17,20-34,39-41H2,1-3H3/q+1/b19-18-
InChIKeyPIWNTKQBYWBSBI-HNENSFHCSA-N
MW677.07 g/mol
LogP13.80
Rot. Bonds36

About 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium

1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium (PubChem CID 25105388) has the molecular formula C42H79NO3P+ and a molecular weight of 677.07 g/mol. Its IUPAC name is 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium
PubChem CID25105388
Molecular FormulaC42H79NO3P+
Molecular Weight677.07 g/mol
Exact Mass676.58
IUPAC Name1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(CCCCc1cc[n+](C)cc1)OCCCCCCCCCCCCCC
InChIInChI=1S/C42H79NO3P/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-32-40-46-47(44,41-33-30-34-42-35-37-43(3)38-36-42)45-39-31-28-26-24-22-17-15-13-11-9-7-5-2/h18-19,35-38H,4-17,20-34,39-41H2,1-3H3/q+1/b19-18-
InChIKeyPIWNTKQBYWBSBI-HNENSFHCSA-N
XLogP13.80
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.07
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium with MolForge

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Related Compounds

4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride
CID 25105456
3-[butyl(octoxy)phosphoryl]oxypropylbenzene
CID 91710244
1-didecoxyphosphoryltetradecane
CID 151616748
1-dioctoxyphosphoryldecane
CID 141369437
1-dihexoxyphosphoryltetradecane
CID 151638840
1-diheptoxyphosphoryloctadecane
CID 153322672
1-[(Z)-octadec-9-enyl]-4-pentadecylpyridin-1-ium
CID 11444559
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium
CID 10748146
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium
CID 10605415
1-[(Z)-octadec-9-enyl]-4-tridecylpyridin-1-ium chloride
CID 11489694
4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium
CID 25105250
1-[butyl(hexoxy)phosphoryl]oxyoctadecane
CID 91716589

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium?
The IUPAC name of 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium (CID 25105388) is 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium?
The canonical SMILES for 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium is CCCCCCCC/C=C\CCCCCCCCOP(=O)(CCCCc1cc[n+](C)cc1)OCCCCCCCCCCCCCC.
What is the InChIKey of 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium?
The InChIKey is PIWNTKQBYWBSBI-HNENSFHCSA-N. The full InChI is InChI=1S/C42H79NO3P/c1-4-6-8-10-12-14-16-18-19-20-21-23-25-27-29-32-40-46-47(44,41-33-30-34-42-35-37-43(3)38-36-42)45-39-31-28-26-24-22-17-15-13-11-9-7-5-2/h18-19,35-38H,4-17,20-34,39-41H2,1-3H3/q+1/b19-18-.
What are the key properties of 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium?
1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium has a molecular weight of 677.07 g/mol, XLogP of 13.80, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium is sourced from PubChem (CID 25105388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).