2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium

C15H33NO6P+ — CID 46780954

IUPAC2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)(C)OC(=O)CCCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C15H32NO6P/c1-15(2,3)22-14(17)10-8-7-9-12-20-23(18,19)21-13-11-16(4,5)6/h7-13H2,1-6H3/p+1
InChIKeyJNJAYILGKOYKRR-UHFFFAOYSA-O
MW354.40 g/mol
LogP2.73
Rot. Bonds11

About 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium (PubChem CID 46780954) has the molecular formula C15H33NO6P+ and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium
PubChem CID46780954
Molecular FormulaC15H33NO6P+
Molecular Weight354.40 g/mol
Exact Mass354.20
IUPAC Name2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium
SMILESCC(C)(C)OC(=O)CCCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C15H32NO6P/c1-15(2,3)22-14(17)10-8-7-9-12-20-23(18,19)21-13-11-16(4,5)6/h7-13H2,1-6H3/p+1
InChIKeyJNJAYILGKOYKRR-UHFFFAOYSA-O
XLogP2.73
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[hydroxy-[2-methyl-2,3-di(tetradecanoyloxy)propoxy]phosphoryl]oxyethyl-trimethylazanium
CID 71539061
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
3-[hydroxy(octadecoxy)phosphoryl]oxypropyl-trimethylazanium
CID 58922759
3-[hexadecoxy(hydroxy)phosphoryl]oxypropyl-trimethylazanium
CID 23641649
2-[2,2-di(hexadecanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 100922657
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-[(2-heptacosanoyloxy-3-tridecoxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165313558
2-[(3-dodecoxy-2-tridecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 165223479

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium (CID 46780954) is 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium is CC(C)(C)OC(=O)CCCCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is JNJAYILGKOYKRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H32NO6P/c1-15(2,3)22-14(17)10-8-7-9-12-20-23(18,19)21-13-11-16(4,5)6/h7-13H2,1-6H3/p+1.
What are the key properties of 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 354.40 g/mol, XLogP of 2.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 46780954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).