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

C17H14ClKN2O5S — CID 23684123

IUPACpotassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate
SMILESCc1ccccc1C(=O)N1CC/C(=N\OS(=O)(=O)[O-])c2ccc(Cl)cc21.[K+]
InChIInChI=1S/C17H15ClN2O5S.K/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20;/h2-7,10H,8-9H2,1H3,(H,22,23,24);/q;+1/p-1/b19-15+;
InChIKeyNQFKOWCYLQFLSM-QTCZRQAZSA-M
MW432.93 g/mol
LogP-0.12
Rot. Bonds3

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

potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate (PubChem CID 23684123) has the molecular formula C17H14ClKN2O5S and a molecular weight of 432.93 g/mol. Its IUPAC name is potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate.

Molecular Properties

Compound Namepotassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate
PubChem CID23684123
Molecular FormulaC17H14ClKN2O5S
Molecular Weight432.93 g/mol
Exact Mass431.99
IUPAC Namepotassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate
SMILESCc1ccccc1C(=O)N1CC/C(=N\OS(=O)(=O)[O-])c2ccc(Cl)cc21.[K+]
InChIInChI=1S/C17H15ClN2O5S.K/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20;/h2-7,10H,8-9H2,1H3,(H,22,23,24);/q;+1/p-1/b19-15+;
InChIKeyNQFKOWCYLQFLSM-QTCZRQAZSA-M
XLogP-0.12
TPSA99.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 5-0.12
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 [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate?
The IUPAC name of potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate (CID 23684123) is potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate.
What is the SMILES notation for potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate?
The canonical SMILES for potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate is Cc1ccccc1C(=O)N1CC/C(=N\OS(=O)(=O)[O-])c2ccc(Cl)cc21.[K+].
What is the InChIKey of potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate?
The InChIKey is NQFKOWCYLQFLSM-QTCZRQAZSA-M. The full InChI is InChI=1S/C17H15ClN2O5S.K/c1-11-4-2-3-5-13(11)17(21)20-9-8-15(19-25-26(22,23)24)14-7-6-12(18)10-16(14)20;/h2-7,10H,8-9H2,1H3,(H,22,23,24);/q;+1/p-1/b19-15+;.
What are the key properties of potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate?
potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate has a molecular weight of 432.93 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium [(E)-[7-chloro-1-(2-methylbenzoyl)-2,3-dihydroquinolin-4-ylidene]amino] sulfate is sourced from PubChem (CID 23684123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).