methyl[6-(1-methyl-2-nitroso-2-oxidohydrazin-1-yl)hexyl]azanium

• ChemBase ID: 155251
• Molecular Formular: C8H20N4O2
• Molecular Mass: 204.27
• Monoisotopic Mass: 204.1586259
• SMILES: C[NH2+]CCCCCCN(C)N(N=O)[O-]
• Canonical SMILES: C[NH2+]CCCCCCN(N(N=O)[O-])C
• InChI: InChI=1S/C8H19N4O2/c1-9-7-5-3-4-6-8-11(2)12(14)10-13/h9H,3-8H2,1-2H3/q-1/p+1
• InChIKey: WASRCWNCCFPNEJ-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[6-(1-methyl-2-nitroso-2-oxidohydrazin-1-yl)hexyl]azanium
• IUPAC Traditional name: methyl[6-(1-methyl-2-nitroso-2-oxidohydrazin-1-yl)hexyl]azanium
• Synonyms: 6-(2-Hydroxy-1-methyl-2-nitrosohydrazino)-N-methyl-1-hexanamine; NOC-9; MAHMA NONOate

Database IDs

• CAS Number: 146724-86-9
• MDL Number: MFCD01310509
• PubChem SID: 24896668; 162249389
• PubChem CID: 4524

CALCULATED PROPERTIES

• Acid pKa: 12.970436
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6758614
• LogD (pH = 7.4): -2.3303766
• Log P: 0.5594307
• Molar Refractivity: 66.8447 cm^3
• Polarizability: 21.1932 Å^3
• Polar Surface Area: 75.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -70°C

Product Information

• Shipped in: dry ice
• Empirical Formula (Hill Notation): C8H20N4O2

DETAILS

Sigma Aldrich - M1555

Application
NO donor
Biochem/physiol Actions
NO release: t1/2 = 3 min (phosphate buffer at 22° C)