sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate

C12H18NNaO3S — CID 23679008

IUPACsodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1cccc(C)c1.[Na+]
InChIInChI=1S/C12H19NO3S.Na/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyNJZLCEFCAHNYIR-UHFFFAOYSA-M
MW279.34 g/mol
LogP-1.24
Rot. Bonds6

About sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate

sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate (PubChem CID 23679008) has the molecular formula C12H18NNaO3S and a molecular weight of 279.34 g/mol. Its IUPAC name is sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate
PubChem CID23679008
Molecular FormulaC12H18NNaO3S
Molecular Weight279.34 g/mol
Exact Mass279.09
IUPAC Namesodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1cccc(C)c1.[Na+]
InChIInChI=1S/C12H19NO3S.Na/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1
InChIKeyNJZLCEFCAHNYIR-UHFFFAOYSA-M
XLogP-1.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-1.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)propane-1-sulfonate?
The IUPAC name of sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate (CID 23679008) is sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate is CCN(CCCS(=O)(=O)[O-])c1cccc(C)c1.[Na+].
What is the InChIKey of sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate?
The InChIKey is NJZLCEFCAHNYIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19NO3S.Na/c1-3-13(8-5-9-17(14,15)16)12-7-4-6-11(2)10-12;/h4,6-7,10H,3,5,8-9H2,1-2H3,(H,14,15,16);/q;+1/p-1.
What are the key properties of sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate?
sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate has a molecular weight of 279.34 g/mol, XLogP of -1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(N-ethyl-3-methylanilino)propane-1-sulfonate is sourced from PubChem (CID 23679008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).