19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide

C41H82NOP — CID 173015021

IUPAC19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C41H82NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(43-44,40-42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,44H,6-19,24-40H2,1-5H3
InChIKeyPDERJEXDVVJYJW-UHFFFAOYSA-N
MW636.09 g/mol
LogP14.36
Rot. Bonds35

About 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide

19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide (PubChem CID 173015021) has the molecular formula C41H82NOP and a molecular weight of 636.09 g/mol. Its IUPAC name is 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide.

Molecular Properties

Compound Name19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide
PubChem CID173015021
Molecular FormulaC41H82NOP
Molecular Weight636.09 g/mol
Exact Mass635.61
IUPAC Name19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide
SMILESCCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C41H82NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(43-44,40-42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,44H,6-19,24-40H2,1-5H3
InChIKeyPDERJEXDVVJYJW-UHFFFAOYSA-N
XLogP14.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds35
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.09
LogP ≤ 514.36
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 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide?
The IUPAC name of 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide (CID 173015021) is 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide.
What is the SMILES notation for 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide?
The canonical SMILES for 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide is CCCCCCCCC=CCCCCCCCCC(CCCCCCCCC=CCCCCCCCC)(C[N+](C)(C)C)O[PH-].
What is the InChIKey of 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide?
The InChIKey is PDERJEXDVVJYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H82NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-41(43-44,40-42(3,4)5)39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,44H,6-19,24-40H2,1-5H3.
What are the key properties of 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide?
19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide has a molecular weight of 636.09 g/mol, XLogP of 14.36, 35 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 19-[(trimethylazaniumyl)methyl]heptatriaconta-9,28-dien-19-yloxyphosphanide is sourced from PubChem (CID 173015021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).