sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate

C12H18NNaO4S — CID 23676159

IUPACsodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate
SMILESCCN(CC(O)CS(=O)(=O)[O-])c1cccc(C)c1.[Na+]
InChIInChI=1S/C12H19NO4S.Na/c1-3-13(8-12(14)9-18(15,16)17)11-6-4-5-10(2)7-11;/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyIRQRBVOQGUPTLG-UHFFFAOYSA-M
MW295.34 g/mol
LogP-2.27
Rot. Bonds6

About sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate

sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate (PubChem CID 23676159) has the molecular formula C12H18NNaO4S and a molecular weight of 295.34 g/mol. Its IUPAC name is sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate
PubChem CID23676159
Molecular FormulaC12H18NNaO4S
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Namesodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate
SMILESCCN(CC(O)CS(=O)(=O)[O-])c1cccc(C)c1.[Na+]
InChIInChI=1S/C12H19NO4S.Na/c1-3-13(8-12(14)9-18(15,16)17)11-6-4-5-10(2)7-11;/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1
InChIKeyIRQRBVOQGUPTLG-UHFFFAOYSA-M
XLogP-2.27
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-2.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate?
The IUPAC name of sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate (CID 23676159) is sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate.
What is the SMILES notation for sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate?
The canonical SMILES for sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate is CCN(CC(O)CS(=O)(=O)[O-])c1cccc(C)c1.[Na+].
What is the InChIKey of sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate?
The InChIKey is IRQRBVOQGUPTLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO4S.Na/c1-3-13(8-12(14)9-18(15,16)17)11-6-4-5-10(2)7-11;/h4-7,12,14H,3,8-9H2,1-2H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate?
sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate has a molecular weight of 295.34 g/mol, XLogP of -2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(N-ethyl-3-methylanilino)-2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 23676159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).