bis(3-(2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine) hydrate dihydrochloride

• ChemBase ID: 144370
• Molecular Formular: C22H38Cl2N10O
• Molecular Mass: 529.50952
• Monoisotopic Mass: 528.26071125
• SMILES: c1nnn(n1)C12CC3CC(C1)CC(C3)(C2)N.c1nnn(n1)C12CC3CC(C1)CC(C3)(C2)N.O.Cl.Cl
• Canonical SMILES: NC12CC3CC(C1)CC(C2)(C3)n1nncn1.NC12CC3CC(C1)CC(C2)(C3)n1nncn1.O.Cl.Cl
• InChI: InChI=1S/2C11H17N5.2ClH.H2O/c2*12-10-2-8-1-9(3-10)5-11(4-8,6-10)16-14-7-13-15-16;;;/h2*7-9H,1-6,12H2;2*1H;1H2
• InChIKey: GBCWUTKHDUQDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-(2H-1,2,3,4-tetrazol-2-yl)adamantan-1-amine) hydrate dihydrochloride
• IUPAC Traditional name: bis(3-(1,2,3,4-tetrazol-2-yl)adamantan-1-amine) hydrate dihydrochloride
• Synonyms: 3-(2H-Tetrazol-2-yl)-1-adamantanamine hydrochloride hemihydrate

Database IDs

• MDL Number: MFCD18428107
• PubChem SID: 162238585
• PubChem CID: 53398967

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.577902
• LogD (pH = 7.4): -2.4259145
• Log P: 0.4528878
• Molar Refractivity: 72.1379 cm^3
• Polarizability: 23.07369 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C22H38Cl2N10O

DETAILS

Sigma Aldrich - CBR01047

Other Notes
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