potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate

C11H25KN2O6S2 — CID 58659875

IUPACpotassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate
SMILESCOCCN(CCCCS(=O)(=O)[O-])CCCNS(C)(=O)=O.[K+]
InChIInChI=1S/C11H26N2O6S2.K/c1-19-10-9-13(7-3-4-11-21(16,17)18)8-5-6-12-20(2,14)15;/h12H,3-11H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyPKJXBYHPCFONPS-UHFFFAOYSA-M
MW384.56 g/mol
LogP-3.80
Rot. Bonds13

About potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate

potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate (PubChem CID 58659875) has the molecular formula C11H25KN2O6S2 and a molecular weight of 384.56 g/mol. Its IUPAC name is potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate.

Molecular Properties

Compound Namepotassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate
PubChem CID58659875
Molecular FormulaC11H25KN2O6S2
Molecular Weight384.56 g/mol
Exact Mass384.08
IUPAC Namepotassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate
SMILESCOCCN(CCCCS(=O)(=O)[O-])CCCNS(C)(=O)=O.[K+]
InChIInChI=1S/C11H26N2O6S2.K/c1-19-10-9-13(7-3-4-11-21(16,17)18)8-5-6-12-20(2,14)15;/h12H,3-11H2,1-2H3,(H,16,17,18);/q;+1/p-1
InChIKeyPKJXBYHPCFONPS-UHFFFAOYSA-M
XLogP-3.80
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 5-3.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate?
The IUPAC name of potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate (CID 58659875) is potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate.
What is the SMILES notation for potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate?
The canonical SMILES for potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate is COCCN(CCCCS(=O)(=O)[O-])CCCNS(C)(=O)=O.[K+].
What is the InChIKey of potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate?
The InChIKey is PKJXBYHPCFONPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H26N2O6S2.K/c1-19-10-9-13(7-3-4-11-21(16,17)18)8-5-6-12-20(2,14)15;/h12H,3-11H2,1-2H3,(H,16,17,18);/q;+1/p-1.
What are the key properties of potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate?
potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate has a molecular weight of 384.56 g/mol, XLogP of -3.80, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[3-(methanesulfonamido)propyl-(2-methoxyethyl)amino]butane-1-sulfonate is sourced from PubChem (CID 58659875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).