17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide

C37H78NOP — CID 87392402

IUPAC17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C37H78NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39-40,36-38(3,4)5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-36H2,1-5H3
InChIKeyGCPMVZMTXUNWMF-UHFFFAOYSA-N
MW584.01 g/mol
LogP13.25
Rot. Bonds33

About 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide

17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide (PubChem CID 87392402) has the molecular formula C37H78NOP and a molecular weight of 584.01 g/mol. Its IUPAC name is 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide.

Molecular Properties

Compound Name17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide
PubChem CID87392402
Molecular FormulaC37H78NOP
Molecular Weight584.01 g/mol
Exact Mass583.58
IUPAC Name17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C37H78NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39-40,36-38(3,4)5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-36H2,1-5H3
InChIKeyGCPMVZMTXUNWMF-UHFFFAOYSA-N
XLogP13.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.01
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide
CID 87667117
17-[(trimethylazaniumyl)methyl]tritriacontan-17-yl hydrogen phosphate
CID 87898145
14-tridecyloctacosan-14-yloxysilane
CID 173060340
11-methoxy-11-nonyltetracosane
CID 159441841
17-hexadecyltetratriacontan-17-yloxysilane
CID 173060502
[2-(1,3-dioxoisoindol-2-yl)oxy-2-octadecylicosyl]-trimethylazanium
CID 175305661
11-propyl-11-(11-propylhenicosan-11-ylperoxy)henicosane
CID 155668142
(2-butyl-2-carbamoyloxyhexyl)-trimethylazanium chloride
CID 160770962
10-methoxy-10-propyltricosane
CID 159618690
10-methoxy-10-propylicosane
CID 158279749
10-decoxy-10-nonylnonadecane
CID 150430521
3-ethyl-3-methoxydecane
CID 89190150

Frequently Asked Questions

What is the IUPAC name of 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide?
The IUPAC name of 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide (CID 87392402) is 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide.
What is the SMILES notation for 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide?
The canonical SMILES for 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)(C[N+](C)(C)C)O[PH-].
What is the InChIKey of 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide?
The InChIKey is GCPMVZMTXUNWMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78NOP/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-37(39-40,36-38(3,4)5)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-36H2,1-5H3.
What are the key properties of 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide?
17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide has a molecular weight of 584.01 g/mol, XLogP of 13.25, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide is sourced from PubChem (CID 87392402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).