13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide

C29H62NOP — CID 87667117

IUPAC13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C29H62NOP/c1-6-8-10-12-14-16-18-20-22-24-26-29(31-32,28-30(3,4)5)27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-28H2,1-5H3
InChIKeyINLLRNOOFWIQHM-UHFFFAOYSA-N
MW471.80 g/mol
LogP10.13
Rot. Bonds25

About 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide

13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide (PubChem CID 87667117) has the molecular formula C29H62NOP and a molecular weight of 471.80 g/mol. Its IUPAC name is 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide.

Molecular Properties

Compound Name13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide
PubChem CID87667117
Molecular FormulaC29H62NOP
Molecular Weight471.80 g/mol
Exact Mass471.46
IUPAC Name13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide
SMILESCCCCCCCCCCCCC(CCCCCCCCCCCC)(C[N+](C)(C)C)O[PH-]
InChIInChI=1S/C29H62NOP/c1-6-8-10-12-14-16-18-20-22-24-26-29(31-32,28-30(3,4)5)27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-28H2,1-5H3
InChIKeyINLLRNOOFWIQHM-UHFFFAOYSA-N
XLogP10.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.80
LogP ≤ 510.13
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

17-[(trimethylazaniumyl)methyl]tritriacontan-17-yloxyphosphanide
CID 87392402
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 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide?
The IUPAC name of 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide (CID 87667117) is 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide.
What is the SMILES notation for 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide?
The canonical SMILES for 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide is CCCCCCCCCCCCC(CCCCCCCCCCCC)(C[N+](C)(C)C)O[PH-].
What is the InChIKey of 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide?
The InChIKey is INLLRNOOFWIQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H62NOP/c1-6-8-10-12-14-16-18-20-22-24-26-29(31-32,28-30(3,4)5)27-25-23-21-19-17-15-13-11-9-7-2/h32H,6-28H2,1-5H3.
What are the key properties of 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide?
13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide has a molecular weight of 471.80 g/mol, XLogP of 10.13, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(trimethylazaniumyl)methyl]pentacosan-13-yloxyphosphanide is sourced from PubChem (CID 87667117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).