[hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium

C14H32N2O5P+ — CID 143416574

IUPAC[hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium
SMILESCNC(=O)CCC(CCC(C)C)OP(=O)(O)OC[N+](C)(C)C
InChIInChI=1S/C14H31N2O5P/c1-12(2)7-8-13(9-10-14(17)15-3)21-22(18,19)20-11-16(4,5)6/h12-13H,7-11H2,1-6H3,(H-,15,17,18,19)/p+1
InChIKeyCAIALTKBKBNVNB-UHFFFAOYSA-O
MW339.39 g/mol
LogP2.11
Rot. Bonds11

About [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium

[hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium (PubChem CID 143416574) has the molecular formula C14H32N2O5P+ and a molecular weight of 339.39 g/mol. Its IUPAC name is [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium.

Molecular Properties

Compound Name[hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium
PubChem CID143416574
Molecular FormulaC14H32N2O5P+
Molecular Weight339.39 g/mol
Exact Mass339.20
IUPAC Name[hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium
SMILESCNC(=O)CCC(CCC(C)C)OP(=O)(O)OC[N+](C)(C)C
InChIInChI=1S/C14H31N2O5P/c1-12(2)7-8-13(9-10-14(17)15-3)21-22(18,19)20-11-16(4,5)6/h12-13H,7-11H2,1-6H3,(H-,15,17,18,19)/p+1
InChIKeyCAIALTKBKBNVNB-UHFFFAOYSA-O
XLogP2.11
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,7-dimethyloctanamide;molecular hydrogen
CID 164603110
2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 150212741
N-methyl-2-(2-methylpropoxy)acetamide
CID 145404647
diheptan-4-yl hydrogen phosphate
CID 22497552
[7-methyl-1-(methylamino)-1-oxooctan-3-yl] acetate
CID 88588180
2-methyldodecan-5-yl dihydrogen phosphate
CID 23120845
[3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium
CID 87778117
2-[hydroxy(3,7,11-trimethyldodecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 14856205
trimethyl-(5,9,13,17-tetramethyl-2-phosphonooxyoctadec-4-enyl)azanium
CID 88861900
bis(20-methylhenicosyl) hydrogen phosphate
CID 141458391
bis(12-methyltridecyl) hydrogen phosphate
CID 141458390
[3-carboxy-2-(2,6-dimethylheptanoyloxy)propyl]-trimethylazanium
CID 53477824

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium?
The IUPAC name of [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium (CID 143416574) is [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium.
What is the SMILES notation for [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium?
The canonical SMILES for [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium is CNC(=O)CCC(CCC(C)C)OP(=O)(O)OC[N+](C)(C)C.
What is the InChIKey of [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium?
The InChIKey is CAIALTKBKBNVNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H31N2O5P/c1-12(2)7-8-13(9-10-14(17)15-3)21-22(18,19)20-11-16(4,5)6/h12-13H,7-11H2,1-6H3,(H-,15,17,18,19)/p+1.
What are the key properties of [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium?
[hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium has a molecular weight of 339.39 g/mol, XLogP of 2.11, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[7-methyl-1-(methylamino)-1-oxooctan-4-yl]oxyphosphoryl]oxymethyl-trimethylazanium is sourced from PubChem (CID 143416574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).