sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate

C7H13NNaO5P — CID 53432479

IUPACsodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate
SMILESCOP(=O)([O-])OC(C)=CC(=O)N(C)C.[Na+]
InChIInChI=1S/C7H14NO5P.Na/c1-6(5-7(9)8(2)3)13-14(10,11)12-4;/h5H,1-4H3,(H,10,11);/q;+1/p-1
InChIKeyJADHJZOGQSIIMZ-UHFFFAOYSA-M
MW245.15 g/mol
LogP-2.89
Rot. Bonds4

About sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate

sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate (PubChem CID 53432479) has the molecular formula C7H13NNaO5P and a molecular weight of 245.15 g/mol. Its IUPAC name is sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate.

Molecular Properties

Compound Namesodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate
PubChem CID53432479
Molecular FormulaC7H13NNaO5P
Molecular Weight245.15 g/mol
Exact Mass245.04
IUPAC Namesodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate
SMILESCOP(=O)([O-])OC(C)=CC(=O)N(C)C.[Na+]
InChIInChI=1S/C7H14NO5P.Na/c1-6(5-7(9)8(2)3)13-14(10,11)12-4;/h5H,1-4H3,(H,10,11);/q;+1/p-1
InChIKeyJADHJZOGQSIIMZ-UHFFFAOYSA-M
XLogP-2.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 5-2.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate?
The IUPAC name of sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate (CID 53432479) is sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate.
What is the SMILES notation for sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate?
The canonical SMILES for sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate is COP(=O)([O-])OC(C)=CC(=O)N(C)C.[Na+].
What is the InChIKey of sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate?
The InChIKey is JADHJZOGQSIIMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14NO5P.Na/c1-6(5-7(9)8(2)3)13-14(10,11)12-4;/h5H,1-4H3,(H,10,11);/q;+1/p-1.
What are the key properties of sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate?
sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate has a molecular weight of 245.15 g/mol, XLogP of -2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-(dimethylamino)-4-oxobut-2-en-2-yl] methyl phosphate is sourced from PubChem (CID 53432479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).