potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide

C53H71KN4O9S — CID 157335236

IUPACpotassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)N(C2CCN(C4CCCCCCC4)CC2)C(=O)CC(=O)C3)cc1.O=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cc(O)ccc2C1.[K+].[OH-]
InChIInChI=1S/C30H38N2O5S.C23H32N2O3.K.H2O/c1-22-9-13-28(14-10-22)38(35,36)37-27-12-11-23-19-26(33)20-30(34)32(29(23)21-27)25-15-17-31(18-16-25)24-7-5-3-2-4-6-8-24;26-20-9-8-17-14-21(27)16-23(28)25(22(17)15-20)19-10-12-24(13-11-19)18-6-4-2-1-3-5-7-18;;/h9-14,21,24-25H,2-8,15-20H2,1H3;8-9,15,18-19,26H,1-7,10-14,16H2;;1H2/q;;+1;/p-1
InChIKeyBFTKMIAGLUCLJP-UHFFFAOYSA-M
MW979.33 g/mol
LogP5.83
Rot. Bonds7

About potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide

potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide (PubChem CID 157335236) has the molecular formula C53H71KN4O9S and a molecular weight of 979.33 g/mol. Its IUPAC name is potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide.

Molecular Properties

Compound Namepotassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide
PubChem CID157335236
Molecular FormulaC53H71KN4O9S
Molecular Weight979.33 g/mol
Exact Mass978.46
IUPAC Namepotassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide
SMILESCc1ccc(S(=O)(=O)Oc2ccc3c(c2)N(C2CCN(C4CCCCCCC4)CC2)C(=O)CC(=O)C3)cc1.O=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cc(O)ccc2C1.[K+].[OH-]
InChIInChI=1S/C30H38N2O5S.C23H32N2O3.K.H2O/c1-22-9-13-28(14-10-22)38(35,36)37-27-12-11-23-19-26(33)20-30(34)32(29(23)21-27)25-15-17-31(18-16-25)24-7-5-3-2-4-6-8-24;26-20-9-8-17-14-21(27)16-23(28)25(22(17)15-20)19-10-12-24(13-11-19)18-6-4-2-1-3-5-7-18;;/h9-14,21,24-25H,2-8,15-20H2,1H3;8-9,15,18-19,26H,1-7,10-14,16H2;;1H2/q;;+1;/p-1
InChIKeyBFTKMIAGLUCLJP-UHFFFAOYSA-M
XLogP5.83
TPSA174.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500979.33
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide?
The IUPAC name of potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide (CID 157335236) is potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide.
What is the SMILES notation for potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide?
The canonical SMILES for potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide is Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)N(C2CCN(C4CCCCCCC4)CC2)C(=O)CC(=O)C3)cc1.O=C1CC(=O)N(C2CCN(C3CCCCCCC3)CC2)c2cc(O)ccc2C1.[K+].[OH-].
What is the InChIKey of potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide?
The InChIKey is BFTKMIAGLUCLJP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H38N2O5S.C23H32N2O3.K.H2O/c1-22-9-13-28(14-10-22)38(35,36)37-27-12-11-23-19-26(33)20-30(34)32(29(23)21-27)25-15-17-31(18-16-25)24-7-5-3-2-4-6-8-24;26-20-9-8-17-14-21(27)16-23(28)25(22(17)15-20)19-10-12-24(13-11-19)18-6-4-2-1-3-5-7-18;;/h9-14,21,24-25H,2-8,15-20H2,1H3;8-9,15,18-19,26H,1-7,10-14,16H2;;1H2/q;;+1;/p-1.
What are the key properties of potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide?
potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide has a molecular weight of 979.33 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;[1-(1-cyclooctylpiperidin-4-yl)-2,4-dioxo-5H-1-benzazepin-8-yl] 4-methylbenzenesulfonate;1-(1-cyclooctylpiperidin-4-yl)-8-hydroxy-5H-1-benzazepine-2,4-dione;hydroxide is sourced from PubChem (CID 157335236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).