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

C27H57NO3P+ — CID 87061827

IUPAC1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C27H56NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-32(29,30)27(7-2)28(3,4)5/h14-15,27H,6-13,16-26H2,1-5H3/p+1/b15-14-
InChIKeyMBFBCQWHCYDORB-PFONDFGASA-O
MW474.73 g/mol
LogP8.84
Rot. Bonds23

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

1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium (PubChem CID 87061827) has the molecular formula C27H57NO3P+ and a molecular weight of 474.73 g/mol. Its IUPAC name is 1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium.

Molecular Properties

Compound Name1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
PubChem CID87061827
Molecular FormulaC27H57NO3P+
Molecular Weight474.73 g/mol
Exact Mass474.41
IUPAC Name1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
SMILESCCCCCCCC/C=C\CCCCCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C
InChIInChI=1S/C27H56NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-32(29,30)27(7-2)28(3,4)5/h14-15,27H,6-13,16-26H2,1-5H3/p+1/b15-14-
InChIKeyMBFBCQWHCYDORB-PFONDFGASA-O
XLogP8.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 58.84
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-[(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-[hydroxy(tetracos-14-enoxy)phosphoryl]propyl-trimethylazanium
CID 91458811
1-[docosa-10,16-dienoxy(hydroxy)phosphoryl]propyl-trimethylazanium
CID 91390682
1-[hydroxy(icos-4-enoxy)phosphoryl]propyl-trimethylazanium
CID 91148940
1-[[(Z)-hexadec-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium
CID 87061736
1-[hydroxy(icosa-10,16-dienoxy)phosphoryl]propyl-trimethylazanium
CID 90734113
1-[hydroxy-[(Z)-icos-9-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062871
1-[hydroxy-[(Z)-tricos-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062275
1-[hydroxy-[(Z)-octadec-6-enoxy]phosphoryl]butyl-trimethylazanium
CID 87062383
1-[heptadec-6-enoxy(hydroxy)phosphoryl]butyl-trimethylazanium
CID 91227378

Frequently Asked Questions

What is the IUPAC name of 1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium?
The IUPAC name of 1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium (CID 87061827) is 1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium.
What is the SMILES notation for 1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium?
The canonical SMILES for 1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium is CCCCCCCC/C=C\CCCCCCCCCCCOP(=O)(O)C(CC)[N+](C)(C)C.
What is the InChIKey of 1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium?
The InChIKey is MBFBCQWHCYDORB-PFONDFGASA-O. The full InChI is InChI=1S/C27H56NO3P/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-32(29,30)27(7-2)28(3,4)5/h14-15,27H,6-13,16-26H2,1-5H3/p+1/b15-14-.
What are the key properties of 1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium?
1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium has a molecular weight of 474.73 g/mol, XLogP of 8.84, 23 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(Z)-henicos-12-enoxy]-hydroxyphosphoryl]propyl-trimethylazanium is sourced from PubChem (CID 87061827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).