2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium

C8H22NO6P2+ — CID 59991769

IUPAC2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CC(COP(C)(=O)O)OP(C)(=O)O
InChIInChI=1S/C8H21NO6P2/c1-9(2,3)6-8(15-17(5,12)13)7-14-16(4,10)11/h8H,6-7H2,1-5H3,(H-,10,11,12,13)/p+1
InChIKeyVMUSVXLUSRBMGR-UHFFFAOYSA-O
MW290.21 g/mol
LogP0.72
Rot. Bonds7

About 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium

2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium (PubChem CID 59991769) has the molecular formula C8H22NO6P2+ and a molecular weight of 290.21 g/mol. Its IUPAC name is 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium.

Molecular Properties

Compound Name2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium
PubChem CID59991769
Molecular FormulaC8H22NO6P2+
Molecular Weight290.21 g/mol
Exact Mass290.09
IUPAC Name2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CC(COP(C)(=O)O)OP(C)(=O)O
InChIInChI=1S/C8H21NO6P2/c1-9(2,3)6-8(15-17(5,12)13)7-14-16(4,10)11/h8H,6-7H2,1-5H3,(H-,10,11,12,13)/p+1
InChIKeyVMUSVXLUSRBMGR-UHFFFAOYSA-O
XLogP0.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.21
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[ethoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 150212741
1-(trimethylazaniumyl)butan-2-yl hydrogen phosphate
CID 87076756
[3-carboxy-2-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl]-trimethylazanium
CID 87778117
methyl-(2-methyl-3-oxobutoxy)phosphinic acid
CID 89028754
1-(trimethylazaniumyl)hexan-2-yl hydrogen phosphate
CID 172844309
trimethyl(2-phosphonooxyoctyl)azanium
CID 87551003
[2-[chloro(dimethyl)silyl]-2-phosphonooxyethyl]-trimethylazanium
CID 88636837
2,2-bis(2-methylprop-2-enoyloxy)ethoxy-methylphosphinic acid
CID 151668958
1-(trimethylazaniumyl)icosan-2-yl hydrogen phosphate
CID 87135092
[2-[[(2R)-2,3-di(octadec-9-enoyloxy)propoxy]-hydroxyphosphoryl]oxy-3-hexanoyloxypropyl]-trimethylazanium
CID 123659027
2-[2,3-bis(1-hydroxyethoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 175227591
1,2,3-tris(dimethylphosphoryloxy)propane
CID 23081815

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium?
The IUPAC name of 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium (CID 59991769) is 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium.
What is the SMILES notation for 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium?
The canonical SMILES for 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium is C[N+](C)(C)CC(COP(C)(=O)O)OP(C)(=O)O.
What is the InChIKey of 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium?
The InChIKey is VMUSVXLUSRBMGR-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H21NO6P2/c1-9(2,3)6-8(15-17(5,12)13)7-14-16(4,10)11/h8H,6-7H2,1-5H3,(H-,10,11,12,13)/p+1.
What are the key properties of 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium?
2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium has a molecular weight of 290.21 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[hydroxy(methyl)phosphoryl]oxy]propyl-trimethylazanium is sourced from PubChem (CID 59991769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).