copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate

C9H14CuNO3S — CID 88609835

IUPACcopper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate
SMILESCC1=CC=CCN1CCCS(=O)(=O)[O-].[Cu+]
InChIInChI=1S/C9H15NO3S.Cu/c1-9-5-2-3-6-10(9)7-4-8-14(11,12)13;/h2-3,5H,4,6-8H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyNXOSKYCUHYCITL-UHFFFAOYSA-M
MW279.83 g/mol
LogP0.69
Rot. Bonds4

About copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate

copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate (PubChem CID 88609835) has the molecular formula C9H14CuNO3S and a molecular weight of 279.83 g/mol. Its IUPAC name is copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Namecopper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate
PubChem CID88609835
Molecular FormulaC9H14CuNO3S
Molecular Weight279.83 g/mol
Exact Mass279.00
IUPAC Namecopper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate
SMILESCC1=CC=CCN1CCCS(=O)(=O)[O-].[Cu+]
InChIInChI=1S/C9H15NO3S.Cu/c1-9-5-2-3-6-10(9)7-4-8-14(11,12)13;/h2-3,5H,4,6-8H2,1H3,(H,11,12,13);/q;+1/p-1
InChIKeyNXOSKYCUHYCITL-UHFFFAOYSA-M
XLogP0.69
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.83
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate?
The IUPAC name of copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate (CID 88609835) is copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate.
What is the SMILES notation for copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate?
The canonical SMILES for copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate is CC1=CC=CCN1CCCS(=O)(=O)[O-].[Cu+].
What is the InChIKey of copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate?
The InChIKey is NXOSKYCUHYCITL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO3S.Cu/c1-9-5-2-3-6-10(9)7-4-8-14(11,12)13;/h2-3,5H,4,6-8H2,1H3,(H,11,12,13);/q;+1/p-1.
What are the key properties of copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate?
copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate has a molecular weight of 279.83 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for copper(1+);3-(6-methyl-2H-pyridin-1-yl)propane-1-sulfonate is sourced from PubChem (CID 88609835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).