4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride

C43H79ClNO3P — CID 25105456

IUPAC4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(Cc1cc[n+](C)cc1)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C43H79NO3P.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-46-48(45,42-43-36-38-44(3)39-37-43)47-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,36-39H,4-17,22-35,40-42H2,1-3H3;1H/q+1;/p-1/b20-18-,21-19-;
InChIKeyRNEBLAGRJRQZQY-YIQDKWKASA-M
MW724.54 g/mol
LogP11.32
Rot. Bonds36

About 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride

4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride (PubChem CID 25105456) has the molecular formula C43H79ClNO3P and a molecular weight of 724.54 g/mol. Its IUPAC name is 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride.

Molecular Properties

Compound Name4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride
PubChem CID25105456
Molecular FormulaC43H79ClNO3P
Molecular Weight724.54 g/mol
Exact Mass723.55
IUPAC Name4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCOP(=O)(Cc1cc[n+](C)cc1)OCCCCCCCC/C=C\CCCCCCCC.[Cl-]
InChIInChI=1S/C43H79NO3P.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-46-48(45,42-43-36-38-44(3)39-37-43)47-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,36-39H,4-17,22-35,40-42H2,1-3H3;1H/q+1;/p-1/b20-18-,21-19-;
InChIKeyRNEBLAGRJRQZQY-YIQDKWKASA-M
XLogP11.32
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.54
LogP ≤ 511.32
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'}

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Related Compounds

1-methyl-4-[4-[[(Z)-octadec-9-enoxy]-tetradecoxyphosphoryl]butyl]pyridin-1-ium
CID 25105388
1-methyl-4-[[tetradecoxy(3,7,11,15-tetramethylhexadecoxy)phosphoryl]methyl]pyridin-1-ium
CID 25105459
1,4-bis(dibutoxyphosphorylmethyl)benzene
CID 101243552
4-di(tetradecoxy)phosphoryl-1-methylpyridin-1-ium
CID 25105250
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylphosphanium
CID 10605415
trimethyl-[[[(Z)-octadec-9-enoxy]-[(E)-octadec-9-enoxy]phosphoryl]methyl]azanium
CID 10723946
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
2-bis[(Z)-octadec-9-enoxy]phosphorylethyl-trimethylarsanium
CID 10748146
1-[hydroxy(tetracos-14-enoxy)phosphoryl]propyl-trimethylazanium
CID 91458811
[(Z)-octadec-9-enoxy]-phenylphosphinic acid
CID 175578268
1-[hydroxy-[(Z)-tetracos-17-enoxy]phosphoryl]propyl-trimethylazanium
CID 87062221
1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium
CID 90990691

Frequently Asked Questions

What is the IUPAC name of 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride?
The IUPAC name of 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride (CID 25105456) is 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride.
What is the SMILES notation for 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride?
The canonical SMILES for 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride is CCCCCCCC/C=C\CCCCCCCCOP(=O)(Cc1cc[n+](C)cc1)OCCCCCCCC/C=C\CCCCCCCC.[Cl-].
What is the InChIKey of 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride?
The InChIKey is RNEBLAGRJRQZQY-YIQDKWKASA-M. The full InChI is InChI=1S/C43H79NO3P.ClH/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40-46-48(45,42-43-36-38-44(3)39-37-43)47-41-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h18-21,36-39H,4-17,22-35,40-42H2,1-3H3;1H/q+1;/p-1/b20-18-,21-19-;.
What are the key properties of 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride?
4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride has a molecular weight of 724.54 g/mol, XLogP of 11.32, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[(Z)-octadec-9-enoxy]phosphorylmethyl]-1-methylpyridin-1-ium chloride is sourced from PubChem (CID 25105456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).