azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane

C12H32NO6P — CID 158496106

IUPACazaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane
SMILESC.C.C.CCC(=O)OCC(CC)COP(=O)([O-])OC[NH3+]
InChIInChI=1S/C9H20NO6P.3CH4/c1-3-8(5-14-9(11)4-2)6-15-17(12,13)16-7-10;;;/h8H,3-7,10H2,1-2H3,(H,12,13);3*1H4
InChIKeyHJHSPDMMQTVMIC-UHFFFAOYSA-N
MW317.36 g/mol
LogP1.58
Rot. Bonds9

About azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane

azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane (PubChem CID 158496106) has the molecular formula C12H32NO6P and a molecular weight of 317.36 g/mol. Its IUPAC name is azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane.

Molecular Properties

Compound Nameazaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane
PubChem CID158496106
Molecular FormulaC12H32NO6P
Molecular Weight317.36 g/mol
Exact Mass317.20
IUPAC Nameazaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane
SMILESC.C.C.CCC(=O)OCC(CC)COP(=O)([O-])OC[NH3+]
InChIInChI=1S/C9H20NO6P.3CH4/c1-3-8(5-14-9(11)4-2)6-15-17(12,13)16-7-10;;;/h8H,3-7,10H2,1-2H3,(H,12,13);3*1H4
InChIKeyHJHSPDMMQTVMIC-UHFFFAOYSA-N
XLogP1.58
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium;bis(2-ethylhexyl) phosphate;urea
CID 174839333
2-[[2-[2-[[hydroxy(methyl)phosphoryl]oxymethyl]butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butoxy-methylphosphinate;methane
CID 157261172
[(2R)-2-butanoyloxy-3-propanoyloxypropyl] 2,3-dihydroxypropyl phosphate
CID 58264451
bis(2-ethylhexyl) phosphate;cobalt
CID 174438001
tris(bis(2-ethylhexyl) phosphate);lanthanum(3+)
CID 18461867
bis(2-ethylhexyl propanoate);hydroxylamine
CID 88651509
magnesium bis(2-ethylhexyl) phosphate
CID 23071492
2-ethyltridecyl propanoate
CID 172787512
bis(2-ethylbutyl) butanedioate
CID 87567542
2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate
CID 159952667
octakis(2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate);2-[[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate
CID 158353857
2-[[ethoxy(oxido)phosphoryl]oxymethyl]butyl hydrogen phosphate;2-[[2-[2-[2-[2-[2-[2-[2-[2-(hydroxymethyl)butoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxyethoxy-oxidophosphoryl]oxymethyl]butyl hydrogen phosphate
CID 158034703

Frequently Asked Questions

What is the IUPAC name of azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane?
The IUPAC name of azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane (CID 158496106) is azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane.
What is the SMILES notation for azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane?
The canonical SMILES for azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane is C.C.C.CCC(=O)OCC(CC)COP(=O)([O-])OC[NH3+].
What is the InChIKey of azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane?
The InChIKey is HJHSPDMMQTVMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO6P.3CH4/c1-3-8(5-14-9(11)4-2)6-15-17(12,13)16-7-10;;;/h8H,3-7,10H2,1-2H3,(H,12,13);3*1H4.
What are the key properties of azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane?
azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane has a molecular weight of 317.36 g/mol, XLogP of 1.58, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azaniumylmethyl 2-(propanoyloxymethyl)butyl phosphate;methane is sourced from PubChem (CID 158496106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).