sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate

C9H18NNaO5P+ — CID 72710645

IUPACsodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate
SMILESCc1cc(N(C)C)ccc1[P+](=O)[O-].O.O.O.[Na+]
InChIInChI=1S/C9H12NO2P.Na.3H2O/c1-7-6-8(10(2)3)4-5-9(7)13(11)12;;;;/h4-6H,1-3H3;;3*1H2/q;+1;;;
InChIKeyFXTXQGOBGMYNHS-UHFFFAOYSA-N
MW274.21 g/mol
LogP-4.68
Rot. Bonds2

About sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate

sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate (PubChem CID 72710645) has the molecular formula C9H18NNaO5P+ and a molecular weight of 274.21 g/mol. Its IUPAC name is sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate.

Molecular Properties

Compound Namesodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate
PubChem CID72710645
Molecular FormulaC9H18NNaO5P+
Molecular Weight274.21 g/mol
Exact Mass274.08
IUPAC Namesodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate
SMILESCc1cc(N(C)C)ccc1[P+](=O)[O-].O.O.O.[Na+]
InChIInChI=1S/C9H12NO2P.Na.3H2O/c1-7-6-8(10(2)3)4-5-9(7)13(11)12;;;;/h4-6H,1-3H3;;3*1H2/q;+1;;;
InChIKeyFXTXQGOBGMYNHS-UHFFFAOYSA-N
XLogP-4.68
TPSA137.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 5-4.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate?
The IUPAC name of sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate (CID 72710645) is sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate.
What is the SMILES notation for sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate?
The canonical SMILES for sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate is Cc1cc(N(C)C)ccc1[P+](=O)[O-].O.O.O.[Na+].
What is the InChIKey of sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate?
The InChIKey is FXTXQGOBGMYNHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12NO2P.Na.3H2O/c1-7-6-8(10(2)3)4-5-9(7)13(11)12;;;;/h4-6H,1-3H3;;3*1H2/q;+1;;;.
What are the key properties of sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate?
sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate has a molecular weight of 274.21 g/mol, XLogP of -4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[4-(dimethylamino)-2-methylphenyl]-oxido-oxophosphanium;trihydrate is sourced from PubChem (CID 72710645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).