bis(2-hydrazinyl-1-(3-methylbutyl)-1H-1,3-benzodiazole) hydrate dihydrochloride

• ChemBase ID: 144372
• Molecular Formular: C24H40Cl2N8O
• Molecular Mass: 527.5334
• Monoisotopic Mass: 526.2702133
• SMILES: CC(C)CCn1c2ccccc2nc1NN.CC(C)CCn1c2ccccc2nc1NN.O.Cl.Cl
• Canonical SMILES: NNc1nc2c(n1CCC(C)C)cccc2.NNc1nc2c(n1CCC(C)C)cccc2.O.Cl.Cl
• InChI: InChI=1S/2C12H18N4.2ClH.H2O/c2*1-9(2)7-8-16-11-6-4-3-5-10(11)14-12(16)15-13;;;/h2*3-6,9H,7-8,13H2,1-2H3,(H,14,15);2*1H;1H2
• InChIKey: JRLISTUGGJUGCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-hydrazinyl-1-(3-methylbutyl)-1H-1,3-benzodiazole) hydrate dihydrochloride
• IUPAC Traditional name: bis(2-hydrazinyl-1-(3-methylbutyl)-1,3-benzodiazole) hydrate dihydrochloride
• Synonyms: 2-Hydrazino-1-(3-methylbutyl)-1H-benzimidazole hydrochloride hemihydrate

Database IDs

• MDL Number: MFCD18428105
• PubChem SID: 162238587
• PubChem CID: 53398965

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4168396
• LogD (pH = 7.4): 3.14014
• Log P: 3.1699908
• Molar Refractivity: 67.4674 cm^3
• Polarizability: 26.364428 Å^3
• Polar Surface Area: 55.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C24H40Cl2N8O

DETAILS

Sigma Aldrich - CBR01045

Other Notes
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