[(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide

C39H80NOP — CID 174755842

IUPAC[(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCCCCCCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C39H80NOP/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39(41-42,38-40(3,4)5)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-38H2,1-5H3/b22-20-
InChIKeyPJWCVFVQBQAKDH-XDOYNYLZSA-N
MW610.05 g/mol
LogP13.80
Rot. Bonds34

About [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide

[(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide (PubChem CID 174755842) has the molecular formula C39H80NOP and a molecular weight of 610.05 g/mol. Its IUPAC name is [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide.

Molecular Properties

Compound Name[(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide
PubChem CID174755842
Molecular FormulaC39H80NOP
Molecular Weight610.05 g/mol
Exact Mass609.60
IUPAC Name[(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCCCCCCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C39H80NOP/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39(41-42,38-40(3,4)5)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-38H2,1-5H3/b22-20-
InChIKeyPJWCVFVQBQAKDH-XDOYNYLZSA-N
XLogP13.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.05
LogP ≤ 513.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide?
The IUPAC name of [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide (CID 174755842) is [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide.
What is the SMILES notation for [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide?
The canonical SMILES for [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCCCCCCCCCC)(C[N+](C)(C)C)O[PH-].
What is the InChIKey of [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide?
The InChIKey is PJWCVFVQBQAKDH-XDOYNYLZSA-N. The full InChI is InChI=1S/C39H80NOP/c1-6-8-10-12-14-16-18-20-22-23-25-27-29-31-33-35-37-39(41-42,38-40(3,4)5)36-34-32-30-28-26-24-21-19-17-15-13-11-9-7-2/h20,22,42H,6-19,21,23-38H2,1-5H3/b22-20-.
What are the key properties of [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide?
[(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide has a molecular weight of 610.05 g/mol, XLogP of 13.80, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-17-[(trimethylazaniumyl)methyl]pentatriacont-26-en-17-yl]oxyphosphanide is sourced from PubChem (CID 174755842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).