ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium

C7H21NO6P+ — CID 87302200

IUPACethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
SMILESC[N+](C)(C)CCOP(=O)(O)O.OCCO
InChIInChI=1S/C5H14NO4P.C2H6O2/c1-6(2,3)4-5-10-11(7,8)9;3-1-2-4/h4-5H2,1-3H3,(H-,7,8,9);3-4H,1-2H2/p+1
InChIKeyKZWGDEKBNPNKAJ-UHFFFAOYSA-O
MW246.22 g/mol
LogP-1.23
Rot. Bonds5

About ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium

ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium (PubChem CID 87302200) has the molecular formula C7H21NO6P+ and a molecular weight of 246.22 g/mol. Its IUPAC name is ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium.

Molecular Properties

Compound Nameethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
PubChem CID87302200
Molecular FormulaC7H21NO6P+
Molecular Weight246.22 g/mol
Exact Mass246.11
IUPAC Nameethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium
SMILESC[N+](C)(C)CCOP(=O)(O)O.OCCO
InChIInChI=1S/C5H14NO4P.C2H6O2/c1-6(2,3)4-5-10-11(7,8)9;3-1-2-4/h4-5H2,1-3H3,(H-,7,8,9);3-4H,1-2H2/p+1
InChIKeyKZWGDEKBNPNKAJ-UHFFFAOYSA-O
XLogP-1.23
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium?
The IUPAC name of ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium (CID 87302200) is ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium.
What is the SMILES notation for ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium?
The canonical SMILES for ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium is C[N+](C)(C)CCOP(=O)(O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium?
The InChIKey is KZWGDEKBNPNKAJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H14NO4P.C2H6O2/c1-6(2,3)4-5-10-11(7,8)9;3-1-2-4/h4-5H2,1-3H3,(H-,7,8,9);3-4H,1-2H2/p+1.
What are the key properties of ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium?
ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium has a molecular weight of 246.22 g/mol, XLogP of -1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;trimethyl(2-phosphonooxyethyl)azanium is sourced from PubChem (CID 87302200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).