21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide

C45H78NOP — CID 173201289

IUPAC21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide
SMILESCCCCCC=CCC=CCC=CCC=CCCCCC(CCCCC=CCC=CCC=CCC=CCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C45H78NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45(47-48,44-46(3,4)5)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,48H,6-13,18-19,24-25,30-31,36-44H2,1-5H3
InChIKeyOVCRTNZABVKXGT-UHFFFAOYSA-N
MW680.10 g/mol
LogP14.58
Rot. Bonds33

About 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide

21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide (PubChem CID 173201289) has the molecular formula C45H78NOP and a molecular weight of 680.10 g/mol. Its IUPAC name is 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide.

Molecular Properties

Compound Name21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide
PubChem CID173201289
Molecular FormulaC45H78NOP
Molecular Weight680.10 g/mol
Exact Mass679.58
IUPAC Name21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide
SMILESCCCCCC=CCC=CCC=CCC=CCCCCC(CCCCC=CCC=CCC=CCC=CCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C45H78NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45(47-48,44-46(3,4)5)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,48H,6-13,18-19,24-25,30-31,36-44H2,1-5H3
InChIKeyOVCRTNZABVKXGT-UHFFFAOYSA-N
XLogP14.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.10
LogP ≤ 514.58
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'}

Analyze 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide?
The IUPAC name of 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide (CID 173201289) is 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide.
What is the SMILES notation for 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide?
The canonical SMILES for 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide is CCCCCC=CCC=CCC=CCC=CCCCCC(CCCCC=CCC=CCC=CCC=CCCCCC)(C[N+](C)(C)C)O[PH-].
What is the InChIKey of 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide?
The InChIKey is OVCRTNZABVKXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45(47-48,44-46(3,4)5)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,48H,6-13,18-19,24-25,30-31,36-44H2,1-5H3.
What are the key properties of 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide?
21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide has a molecular weight of 680.10 g/mol, XLogP of 14.58, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[(trimethylazaniumyl)methyl]hentetraconta-6,9,12,15,26,29,32,35-octaen-21-yloxyphosphanide is sourced from PubChem (CID 173201289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).