sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride

C19H28NNaO6S — CID 173039296

IUPACsodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride
SMILESCCOC(=O)CCCN1c2cc(OC)ccc2C(CS(=O)(=O)O)=CC1(C)C.[H-].[Na+]
InChIInChI=1S/C19H27NO6S.Na.H/c1-5-26-18(21)7-6-10-20-17-11-15(25-4)8-9-16(17)14(12-19(20,2)3)13-27(22,23)24;;/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,22,23,24);;/q;+1;-1
InChIKeyOFXZWONHDSGKOU-UHFFFAOYSA-N
MW421.49 g/mol
LogP0.02
Rot. Bonds8

About sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride

sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride (PubChem CID 173039296) has the molecular formula C19H28NNaO6S and a molecular weight of 421.49 g/mol. Its IUPAC name is sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride.

Molecular Properties

Compound Namesodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride
PubChem CID173039296
Molecular FormulaC19H28NNaO6S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Namesodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride
SMILESCCOC(=O)CCCN1c2cc(OC)ccc2C(CS(=O)(=O)O)=CC1(C)C.[H-].[Na+]
InChIInChI=1S/C19H27NO6S.Na.H/c1-5-26-18(21)7-6-10-20-17-11-15(25-4)8-9-16(17)14(12-19(20,2)3)13-27(22,23)24;;/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,22,23,24);;/q;+1;-1
InChIKeyOFXZWONHDSGKOU-UHFFFAOYSA-N
XLogP0.02
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride with MolForge

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Related Compounds

(1-butyl-7-hydroxy-2,2-dimethylquinolin-4-yl)methanesulfonic acid
CID 58049203
ethyl 4-(5,7-dimethoxy-2,2,4-trimethylquinolin-1-yl)butanoate
CID 122595730
ethyl 4-[7-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-2,2,4-trimethylquinolin-1-yl]butanoate
CID 90327239
[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
CID 142983714
ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate
CID 155778318
4-[7-methoxy-2,2-dimethyl-4-(sulfomethyl)-3,4-dihydroquinolin-1-yl]butanoic acid
CID 58049194
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
4-[6-ethyl-2,2,18,18-tetramethyl-16-(sulfomethyl)-19-aza-6-azoniapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(21),3,5,9,11,13,15(20),16-octaen-19-yl]butanoic acid
CID 58350903
ethyl 4-[(3-methoxyphenyl)sulfonylamino]butanoate
CID 81259857
[8,8-dimethyl-2-oxo-9-(6-oxoheptyl)-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonic acid
CID 168800389
ethyl 5-amino-5-(4-methoxy-2-methylphenyl)pentanoate
CID 82367122
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597

Frequently Asked Questions

What is the IUPAC name of sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride?
The IUPAC name of sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride (CID 173039296) is sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride.
What is the SMILES notation for sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride?
The canonical SMILES for sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride is CCOC(=O)CCCN1c2cc(OC)ccc2C(CS(=O)(=O)O)=CC1(C)C.[H-].[Na+].
What is the InChIKey of sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride?
The InChIKey is OFXZWONHDSGKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO6S.Na.H/c1-5-26-18(21)7-6-10-20-17-11-15(25-4)8-9-16(17)14(12-19(20,2)3)13-27(22,23)24;;/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,22,23,24);;/q;+1;-1.
What are the key properties of sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride?
sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride has a molecular weight of 421.49 g/mol, XLogP of 0.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[1-(4-ethoxy-4-oxobutyl)-7-methoxy-2,2-dimethylquinolin-4-yl]methanesulfonic acid;hydride is sourced from PubChem (CID 173039296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).