sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate

C13H20NNaO5S — CID 87849991

IUPACsodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1cc(OC)cc(OC)c1.[Na+]
InChIInChI=1S/C13H21NO5S.Na/c1-4-14(6-5-7-20(15,16)17)11-8-12(18-2)10-13(9-11)19-3;/h8-10H,4-7H2,1-3H3,(H,15,16,17);/q;+1/p-1
InChIKeySBXQDQUUWFYQTF-UHFFFAOYSA-M
MW325.36 g/mol
LogP-1.53
Rot. Bonds8

About sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate

sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate (PubChem CID 87849991) has the molecular formula C13H20NNaO5S and a molecular weight of 325.36 g/mol. Its IUPAC name is sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate.

Molecular Properties

Compound Namesodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate
PubChem CID87849991
Molecular FormulaC13H20NNaO5S
Molecular Weight325.36 g/mol
Exact Mass325.10
IUPAC Namesodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate
SMILESCCN(CCCS(=O)(=O)[O-])c1cc(OC)cc(OC)c1.[Na+]
InChIInChI=1S/C13H21NO5S.Na/c1-4-14(6-5-7-20(15,16)17)11-8-12(18-2)10-13(9-11)19-3;/h8-10H,4-7H2,1-3H3,(H,15,16,17);/q;+1/p-1
InChIKeySBXQDQUUWFYQTF-UHFFFAOYSA-M
XLogP-1.53
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-3,5-dimethoxyanilino)propane-1-sulfonate?
The IUPAC name of sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate (CID 87849991) is sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate.
What is the SMILES notation for sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate?
The canonical SMILES for sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate is CCN(CCCS(=O)(=O)[O-])c1cc(OC)cc(OC)c1.[Na+].
What is the InChIKey of sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate?
The InChIKey is SBXQDQUUWFYQTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21NO5S.Na/c1-4-14(6-5-7-20(15,16)17)11-8-12(18-2)10-13(9-11)19-3;/h8-10H,4-7H2,1-3H3,(H,15,16,17);/q;+1/p-1.
What are the key properties of sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate?
sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate has a molecular weight of 325.36 g/mol, XLogP of -1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-(N-ethyl-3,5-dimethoxyanilino)propane-1-sulfonate is sourced from PubChem (CID 87849991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).