azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride

C54H75B2ClN6O11 — CID 158478337

IUPACazonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride
SMILESCC[C@@H](N(NC(=O)c1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1ccc2c(c1)B(O)ON=C2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.Cl.ONO
InChIInChI=1S/C30H41BN2O5.C24H30BN3O4.ClH.H3NO2/c1-11-25(28(4,5)6)33(27(36)23-15-19(2)14-20(3)16-23)32-26(35)21-12-13-22(18-34)24(17-21)31-37-29(7,8)30(9,10)38-31;1-7-21(24(4,5)6)28(23(30)19-11-15(2)10-16(3)12-19)27-22(29)17-8-9-18-14-26-32-25(31)20(18)13-17;;2-1-3/h12-18,25H,11H2,1-10H3,(H,32,35);8-14,21,31H,7H2,1-6H3,(H,27,29);1H;1-3H/t25-;21-;;/m11../s1
InChIKeyQXQPWIIEGNZDMU-NKHJYJEUSA-N
MW1041.30 g/mol
LogP7.77
Rot. Bonds10

About azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride

azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride (PubChem CID 158478337) has the molecular formula C54H75B2ClN6O11 and a molecular weight of 1041.30 g/mol. Its IUPAC name is azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride.

Molecular Properties

Compound Nameazonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride
PubChem CID158478337
Molecular FormulaC54H75B2ClN6O11
Molecular Weight1041.30 g/mol
Exact Mass1040.54
IUPAC Nameazonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride
SMILESCC[C@@H](N(NC(=O)c1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1ccc2c(c1)B(O)ON=C2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.Cl.ONO
InChIInChI=1S/C30H41BN2O5.C24H30BN3O4.ClH.H3NO2/c1-11-25(28(4,5)6)33(27(36)23-15-19(2)14-20(3)16-23)32-26(35)21-12-13-22(18-34)24(17-21)31-37-29(7,8)30(9,10)38-31;1-7-21(24(4,5)6)28(23(30)19-11-15(2)10-16(3)12-19)27-22(29)17-8-9-18-14-26-32-25(31)20(18)13-17;;2-1-3/h12-18,25H,11H2,1-10H3,(H,32,35);8-14,21,31H,7H2,1-6H3,(H,27,29);1H;1-3H/t25-;21-;;/m11../s1
InChIKeyQXQPWIIEGNZDMU-NKHJYJEUSA-N
XLogP7.77
TPSA228.66 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001041.30
LogP ≤ 57.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride?
The IUPAC name of azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride (CID 158478337) is azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride.
What is the SMILES notation for azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride?
The canonical SMILES for azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride is CC[C@@H](N(NC(=O)c1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.CC[C@@H](N(NC(=O)c1ccc2c(c1)B(O)ON=C2)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.Cl.ONO.
What is the InChIKey of azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride?
The InChIKey is QXQPWIIEGNZDMU-NKHJYJEUSA-N. The full InChI is InChI=1S/C30H41BN2O5.C24H30BN3O4.ClH.H3NO2/c1-11-25(28(4,5)6)33(27(36)23-15-19(2)14-20(3)16-23)32-26(35)21-12-13-22(18-34)24(17-21)31-37-29(7,8)30(9,10)38-31;1-7-21(24(4,5)6)28(23(30)19-11-15(2)10-16(3)12-19)27-22(29)17-8-9-18-14-26-32-25(31)20(18)13-17;;2-1-3/h12-18,25H,11H2,1-10H3,(H,32,35);8-14,21,31H,7H2,1-6H3,(H,27,29);1H;1-3H/t25-;21-;;/m11../s1.
What are the key properties of azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride?
azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride has a molecular weight of 1041.30 g/mol, XLogP of 7.77, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for azonous acid;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-formyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-1-hydroxy-2,3,1-benzoxazaborinine-7-carbohydrazide;hydrochloride is sourced from PubChem (CID 158478337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).