1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium

C22H47NO3P+ — CID 87061736

IUPAC1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
SMILESCCC/C=C\CCCCCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C22H46NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27(24,25)22(7-2)23(3,4)5/h9-10,22H,6-8,11-21H2,1-5H3/p+1/b10-9-
InChIKeyZUPGADGDEARUAI-KTKRTIGZSA-O
MW404.60 g/mol
LogP6.89
Rot. Bonds18

About 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium

1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium (PubChem CID 87061736) has the molecular formula C22H47NO3P+ and a molecular weight of 404.60 g/mol. Its IUPAC name is 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
PubChem CID87061736
Molecular FormulaC22H47NO3P+
Molecular Weight404.60 g/mol
Exact Mass404.33
IUPAC Name1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
SMILESCCC/C=C\CCCCCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C22H46NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27(24,25)22(7-2)23(3,4)5/h9-10,22H,6-8,11-21H2,1-5H3/p+1/b10-9-
InChIKeyZUPGADGDEARUAI-KTKRTIGZSA-O
XLogP6.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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_2', 'substructure': 'N/A'}

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Related Compounds

1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium
CID 90734113
1-[hydroxy(tetracos-14-enoxy)phosphoryl]propyl-trimethylazanium
CID 91458811
1-[hydroxy-[(Z)-tetracos-17-enoxy]phosphoryl]propyl-trimethylazanium
CID 87062221
1-[hydroxy(tricos-8-enoxy)phosphoryl]propyl-trimethylazanium
CID 90990691
1-[[(Z)-hexadec-7-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87062105
1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061827
1-[docosa-10,16-dienoxy(hydroxy)phosphoryl]propyl-trimethylazanium
CID 91390682
1-[hydroxy(icos-4-enoxy)phosphoryl]propyl-trimethylazanium
CID 91148940
1-[hydroxy(tricos-19-enoxy)phosphoryl]butyl-trimethylazanium
CID 91237094
1-[hydroxy-[(Z)-nonadec-15-enoxy]phosphoryl]butyl-trimethylazanium
CID 87061638
1-[hydroxy-[(Z)-icos-16-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062842
1-[hydroxy(nonadec-14-enoxy)phosphoryl]butyl-trimethylazanium
CID 91252074

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium?
The IUPAC name of 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium (CID 87061736) is 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium?
The canonical SMILES for 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium is CCC/C=C\CCCCCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C.
What is the InChIKey of 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium?
The InChIKey is ZUPGADGDEARUAI-KTKRTIGZSA-O. The full InChI is InChI=1S/C22H46NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-27(24,25)22(7-2)23(3,4)5/h9-10,22H,6-8,11-21H2,1-5H3/p+1/b10-9-.
What are the key properties of 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium?
1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium has a molecular weight of 404.60 g/mol, XLogP of 6.89, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 87061736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).