2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

C16H35NO4P+ — CID 67502629

IUPAC2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCC1CCCCC1
InChIInChI=1S/C16H34NO4P/c1-17(2,3)13-15-21-22(18,19)20-14-9-5-8-12-16-10-6-4-7-11-16/h16H,4-15H2,1-3H3/p+1
InChIKeyKZFPAPDARZISOD-UHFFFAOYSA-O
MW336.43 g/mol
LogP3.97
Rot. Bonds11

About 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium

2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 67502629) has the molecular formula C16H35NO4P+ and a molecular weight of 336.43 g/mol. Its IUPAC name is 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID67502629
Molecular FormulaC16H35NO4P+
Molecular Weight336.43 g/mol
Exact Mass336.23
IUPAC Name2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCCCCCC1CCCCC1
InChIInChI=1S/C16H34NO4P/c1-17(2,3)13-15-21-22(18,19)20-14-9-5-8-12-16-10-6-4-7-11-16/h16H,4-15H2,1-3H3/p+1
InChIKeyKZFPAPDARZISOD-UHFFFAOYSA-O
XLogP3.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-cyclopentadecylbutyl 2-(trimethylazaniumyl)ethyl phosphate
CID 172801756
17-cyclopentylheptadecyl dihydrogen phosphate
CID 19374057
2-[5-(2-adamantyl)pentoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 10068811
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
10-[12-cyclohexyldodecan-3-yloxy(2-hydroxypropoxy)phosphoryl]oxydecyl-trimethylazanium
CID 57137744
2-[2-decoxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 134978238
2-[hydroxy-[2-[2-(12-sulfanyldodecoxy)ethoxy]ethoxy]phosphoryl]oxyethyl-trimethylazanium
CID 101469769
2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium
CID 46780954
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
cyclopropyl-[2-[hydroxy(octadecoxy)phosphoryl]oxyethyl]-dimethylazanium
CID 45273064

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium (CID 67502629) is 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCCCCCC1CCCCC1.
What is the InChIKey of 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is KZFPAPDARZISOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H34NO4P/c1-17(2,3)13-15-21-22(18,19)20-14-9-5-8-12-16-10-6-4-7-11-16/h16H,4-15H2,1-3H3/p+1.
What are the key properties of 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium?
2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 336.43 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclohexylpentoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 67502629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).