2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium

C8H20N2O4P+ — CID 87501398

IUPAC2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=CCNOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C8H19N2O4P/c1-5-6-9-14-15(11,12)13-8-7-10(2,3)4/h5,9H,1,6-8H2,2-4H3/p+1
InChIKeyXWVPXKDTFWEBRK-UHFFFAOYSA-O
MW239.23 g/mol
LogP0.52
Rot. Bonds8

About 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium

2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 87501398) has the molecular formula C8H20N2O4P+ and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID87501398
Molecular FormulaC8H20N2O4P+
Molecular Weight239.23 g/mol
Exact Mass239.12
IUPAC Name2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=CCNOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C8H19N2O4P/c1-5-6-9-14-15(11,12)13-8-7-10(2,3)4/h5,9H,1,6-8H2,2-4H3/p+1
InChIKeyXWVPXKDTFWEBRK-UHFFFAOYSA-O
XLogP0.52
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-prop-2-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 22568162
bis(prop-2-enylamino) hydrogen phosphate
CID 88835074
2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
2-[hydroxy-[(2S)-1-hydroxy-3-prop-2-enoxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 87400762
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 175214536
N-[hydroperoxy(methyl)phosphoryl]oxyprop-2-en-1-amine
CID 174292375
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90801438
prop-2-enyl 2-(trimethylazaniumyl)ethyl phosphate
CID 11535902
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium (CID 87501398) is 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium is C=CCNOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is XWVPXKDTFWEBRK-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H19N2O4P/c1-5-6-9-14-15(11,12)13-8-7-10(2,3)4/h5,9H,1,6-8H2,2-4H3/p+1.
What are the key properties of 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 239.23 g/mol, XLogP of 0.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87501398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).