2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one

C15H28NO6P — CID 157296988

IUPAC2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one
SMILESCC.CC(=O)CO.C[NH+](C)CCOP(=O)([O-])Oc1ccccc1
InChIInChI=1S/C10H16NO4P.C3H6O2.C2H6/c1-11(2)8-9-14-16(12,13)15-10-6-4-3-5-7-10;1-3(5)2-4;1-2/h3-7H,8-9H2,1-2H3,(H,12,13);4H,2H2,1H3;1-2H3
InChIKeyBBLOZEOXXYZOMP-UHFFFAOYSA-N
MW349.36 g/mol
LogP0.29
Rot. Bonds7

About 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one

2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one (PubChem CID 157296988) has the molecular formula C15H28NO6P and a molecular weight of 349.36 g/mol. Its IUPAC name is 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one.

Molecular Properties

Compound Name2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one
PubChem CID157296988
Molecular FormulaC15H28NO6P
Molecular Weight349.36 g/mol
Exact Mass349.17
IUPAC Name2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one
SMILESCC.CC(=O)CO.C[NH+](C)CCOP(=O)([O-])Oc1ccccc1
InChIInChI=1S/C10H16NO4P.C3H6O2.C2H6/c1-11(2)8-9-14-16(12,13)15-10-6-4-3-5-7-10;1-3(5)2-4;1-2/h3-7H,8-9H2,1-2H3,(H,12,13);4H,2H2,1H3;1-2H3
InChIKeyBBLOZEOXXYZOMP-UHFFFAOYSA-N
XLogP0.29
TPSA100.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one?
The IUPAC name of 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one (CID 157296988) is 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one.
What is the SMILES notation for 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one?
The canonical SMILES for 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one is CC.CC(=O)CO.C[NH+](C)CCOP(=O)([O-])Oc1ccccc1.
What is the InChIKey of 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one?
The InChIKey is BBLOZEOXXYZOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NO4P.C3H6O2.C2H6/c1-11(2)8-9-14-16(12,13)15-10-6-4-3-5-7-10;1-3(5)2-4;1-2/h3-7H,8-9H2,1-2H3,(H,12,13);4H,2H2,1H3;1-2H3.
What are the key properties of 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one?
2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one has a molecular weight of 349.36 g/mol, XLogP of 0.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylazaniumyl)ethyl phenyl phosphate;ethane;1-hydroxypropan-2-one is sourced from PubChem (CID 157296988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).