potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate

C11H14KNO5S — CID 170554766

IUPACpotassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate
SMILESCOc1ccc(/C=N/CCS(=O)(=O)[O-])cc1OC.[K+]
InChIInChI=1S/C11H15NO5S.K/c1-16-10-4-3-9(7-11(10)17-2)8-12-5-6-18(13,14)15;/h3-4,7-8H,5-6H2,1-2H3,(H,13,14,15);/q;+1/p-1/b12-8+;
InChIKeyXZBBNUPNUVCPIO-MXZHIVQLSA-M
MW311.40 g/mol
LogP-2.33
Rot. Bonds6

About potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate

potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate (PubChem CID 170554766) has the molecular formula C11H14KNO5S and a molecular weight of 311.40 g/mol. Its IUPAC name is potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate.

Molecular Properties

Compound Namepotassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate
PubChem CID170554766
Molecular FormulaC11H14KNO5S
Molecular Weight311.40 g/mol
Exact Mass311.02
IUPAC Namepotassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate
SMILESCOc1ccc(/C=N/CCS(=O)(=O)[O-])cc1OC.[K+]
InChIInChI=1S/C11H15NO5S.K/c1-16-10-4-3-9(7-11(10)17-2)8-12-5-6-18(13,14)15;/h3-4,7-8H,5-6H2,1-2H3,(H,13,14,15);/q;+1/p-1/b12-8+;
InChIKeyXZBBNUPNUVCPIO-MXZHIVQLSA-M
XLogP-2.33
TPSA88.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonic acid
CID 170554767
1-(3,4-dimethoxyphenyl)-N-octadecylmethanimine
CID 3094006
3-[(3,4-dimethoxyphenyl)methylideneamino]-N-methylpropan-1-amine
CID 70090398
(Z)-1-(3,4-dimethoxyphenyl)-N-methoxymethanimine
CID 5375403
4-[6-[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexyliminomethyl]-2-methoxyphenol
CID 136828234
2-[(3-methoxy-4-methylphenyl)methylideneamino]-N-methylethanamine
CID 121346383
CID 102068140
CID 102068140
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
4-[N-[2-[(3,4-dimethoxyphenyl)methylideneamino]ethyl]-C-methylcarbonimidoyl]benzene-1,3-diol
CID 137185613
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517434
N-[(3,4-dimethoxyphenyl)methylidene]pyridin-1-ium-3-sulfonamide
CID 2242402
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980

Frequently Asked Questions

What is the IUPAC name of potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate?
The IUPAC name of potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate (CID 170554766) is potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate.
What is the SMILES notation for potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate?
The canonical SMILES for potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate is COc1ccc(/C=N/CCS(=O)(=O)[O-])cc1OC.[K+].
What is the InChIKey of potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate?
The InChIKey is XZBBNUPNUVCPIO-MXZHIVQLSA-M. The full InChI is InChI=1S/C11H15NO5S.K/c1-16-10-4-3-9(7-11(10)17-2)8-12-5-6-18(13,14)15;/h3-4,7-8H,5-6H2,1-2H3,(H,13,14,15);/q;+1/p-1/b12-8+;.
What are the key properties of potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate?
potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate has a molecular weight of 311.40 g/mol, XLogP of -2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[(3,4-dimethoxyphenyl)methylideneamino]ethanesulfonate is sourced from PubChem (CID 170554766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).