potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate

C14H16ClKN2O5S — CID 23698151

IUPACpotassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate
SMILESCC(C)(C)C(=O)N1CC/C(=N/OS(=O)(=O)[O-])c2ccc(Cl)cc21.[K+]
InChIInChI=1S/C14H17ClN2O5S.K/c1-14(2,3)13(18)17-7-6-11(16-22-23(19,20)21)10-5-4-9(15)8-12(10)17;/h4-5,8H,6-7H2,1-3H3,(H,19,20,21);/q;+1/p-1/b16-11-;
InChIKeyCTHXVRFWCPJQOD-MWVRIADDSA-M
MW398.91 g/mol
LogP-0.69
Rot. Bonds2

About potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate

potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate (PubChem CID 23698151) has the molecular formula C14H16ClKN2O5S and a molecular weight of 398.91 g/mol. Its IUPAC name is potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate.

Molecular Properties

Compound Namepotassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate
PubChem CID23698151
Molecular FormulaC14H16ClKN2O5S
Molecular Weight398.91 g/mol
Exact Mass398.01
IUPAC Namepotassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate
SMILESCC(C)(C)C(=O)N1CC/C(=N/OS(=O)(=O)[O-])c2ccc(Cl)cc21.[K+]
InChIInChI=1S/C14H17ClN2O5S.K/c1-14(2,3)13(18)17-7-6-11(16-22-23(19,20)21)10-5-4-9(15)8-12(10)17;/h4-5,8H,6-7H2,1-3H3,(H,19,20,21);/q;+1/p-1/b16-11-;
InChIKeyCTHXVRFWCPJQOD-MWVRIADDSA-M
XLogP-0.69
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.91
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate?
The IUPAC name of potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate (CID 23698151) is potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate.
What is the SMILES notation for potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate?
The canonical SMILES for potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate is CC(C)(C)C(=O)N1CC/C(=N/OS(=O)(=O)[O-])c2ccc(Cl)cc21.[K+].
What is the InChIKey of potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate?
The InChIKey is CTHXVRFWCPJQOD-MWVRIADDSA-M. The full InChI is InChI=1S/C14H17ClN2O5S.K/c1-14(2,3)13(18)17-7-6-11(16-22-23(19,20)21)10-5-4-9(15)8-12(10)17;/h4-5,8H,6-7H2,1-3H3,(H,19,20,21);/q;+1/p-1/b16-11-;.
What are the key properties of potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate?
potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate has a molecular weight of 398.91 g/mol, XLogP of -0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(Z)-[7-chloro-1-(2,2-dimethylpropanoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate is sourced from PubChem (CID 23698151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).