2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

C9H19NO7P+ — CID 90801438

IUPAC2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCC(=O)COC=O
InChIInChI=1S/C9H18NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(12)6-15-8-11/h8H,4-7H2,1-3H3/p+1
InChIKeyYBNTZLOFQUPQFQ-UHFFFAOYSA-O
MW284.23 g/mol
LogP-0.43
Rot. Bonds10

About 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 90801438) has the molecular formula C9H19NO7P+ and a molecular weight of 284.23 g/mol. Its IUPAC name is 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID90801438
Molecular FormulaC9H19NO7P+
Molecular Weight284.23 g/mol
Exact Mass284.09
IUPAC Name2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC[N+](C)(C)CCOP(=O)(O)OCC(=O)COC=O
InChIInChI=1S/C9H18NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(12)6-15-8-11/h8H,4-7H2,1-3H3/p+1
InChIKeyYBNTZLOFQUPQFQ-UHFFFAOYSA-O
XLogP-0.43
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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(phosphonooxy)phosphoryl]oxyethyl-trimethylazanium
CID 13292816
ethane;2-[hydroxy(methoxy)phosphoryl]oxyethyl-trimethylazanium
CID 176693850
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
2-[hydroxy(2-trimethylsilylethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 46830550
2-[hydroxy(2-methylprop-1-enoxy)phosphoryl]oxyethyl-trimethylazanium
CID 175214536
2-[hydroxy(2-prop-2-enoxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 22568162
2-[but-3-ynoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 175231665
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
CID 87337635
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[hydroxy-(prop-2-enylamino)oxyphosphoryl]oxyethyl-trimethylazanium
CID 87501398
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
trimethyl(2-phosphonooxyethyl)azanium;chloride;hydrochloride
CID 87786144

Frequently Asked Questions

What is the IUPAC name of 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 90801438) is 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is C[N+](C)(C)CCOP(=O)(O)OCC(=O)COC=O.
What is the InChIKey of 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is YBNTZLOFQUPQFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18NO7P/c1-10(2,3)4-5-16-18(13,14)17-7-9(12)6-15-8-11/h8H,4-7H2,1-3H3/p+1.
What are the key properties of 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 284.23 g/mol, XLogP of -0.43, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-formyloxy-2-oxopropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 90801438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).