sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride

C18H28BrCl2N2NaO2 — CID 173294130

IUPACsodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride
SMILESCC(C)(C)N(N)C(=O)c1ccccc1Br.Cc1ccccc1.Cl.Cl.O.[H-].[Na+]
InChIInChI=1S/C11H15BrN2O.C7H8.2ClH.Na.H2O.H/c1-11(2,3)14(13)10(15)8-6-4-5-7-9(8)12;1-7-5-3-2-4-6-7;;;;;/h4-7H,13H2,1-3H3;2-6H,1H3;2*1H;;1H2;/q;;;;+1;;-1
InChIKeyDETIJKDBSUHROA-UHFFFAOYSA-N
MW478.23 g/mol
LogP1.69
Rot. Bonds1

About sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride

sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride (PubChem CID 173294130) has the molecular formula C18H28BrCl2N2NaO2 and a molecular weight of 478.23 g/mol. Its IUPAC name is sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride.

Molecular Properties

Compound Namesodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride
PubChem CID173294130
Molecular FormulaC18H28BrCl2N2NaO2
Molecular Weight478.23 g/mol
Exact Mass476.06
IUPAC Namesodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride
SMILESCC(C)(C)N(N)C(=O)c1ccccc1Br.Cc1ccccc1.Cl.Cl.O.[H-].[Na+]
InChIInChI=1S/C11H15BrN2O.C7H8.2ClH.Na.H2O.H/c1-11(2,3)14(13)10(15)8-6-4-5-7-9(8)12;1-7-5-3-2-4-6-7;;;;;/h4-7H,13H2,1-3H3;2-6H,1H3;2*1H;;1H2;/q;;;;+1;;-1
InChIKeyDETIJKDBSUHROA-UHFFFAOYSA-N
XLogP1.69
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.23
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-tert-butyl-N-methylbenzamide
CID 4597758
N-benzyl-2-bromo-N-tert-butylbenzamide
CID 4539378
N'-benzoyl-2-bromo-N-tert-butylbenzohydrazide
CID 14626566
N-benzyl-2-bromo-N-(2,2-dimethylpropanoyl)benzamide
CID 86218375
2-bromo-N-ethyl-N-methylbenzamide
CID 43243486
2-bromo-N-methyl-N-[(4-methylphenyl)methyl]benzamide
CID 28799501
N-(benzenesulfonyl)-2-bromo-N-(4-methylphenyl)benzamide
CID 19210740
2-bromo-N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]benzohydrazide
CID 131717128
2-bromobenzamide;hydrochloride
CID 68911907
phthalic acid;toluene
CID 174855044
2-bromo-N-methoxy-N-methylbenzamide
CID 46318655
2-[(2-bromobenzoyl)-(carboxymethyl)amino]acetic acid
CID 63649912

Frequently Asked Questions

What is the IUPAC name of sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride?
The IUPAC name of sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride (CID 173294130) is sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride.
What is the SMILES notation for sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride?
The canonical SMILES for sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride is CC(C)(C)N(N)C(=O)c1ccccc1Br.Cc1ccccc1.Cl.Cl.O.[H-].[Na+].
What is the InChIKey of sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride?
The InChIKey is DETIJKDBSUHROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O.C7H8.2ClH.Na.H2O.H/c1-11(2,3)14(13)10(15)8-6-4-5-7-9(8)12;1-7-5-3-2-4-6-7;;;;;/h4-7H,13H2,1-3H3;2-6H,1H3;2*1H;;1H2;/q;;;;+1;;-1.
What are the key properties of sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride?
sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride has a molecular weight of 478.23 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-bromo-N-tert-butylbenzohydrazide;hydride;toluene;hydrate;dihydrochloride is sourced from PubChem (CID 173294130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).