sodium (2Z)-3-{[2-(trimethylazaniumyl)ethyl]carbamoyl}prop-2-enoate bromide

• ChemBase ID: 179202
• Molecular Formular: C9H16BrN2NaO3
• Molecular Mass: 303.12871
• Monoisotopic Mass: 302.02419866
• SMILES: N(CC[N+](C)(C)C)C(=O)/C=C\C(=O)[O-].[Br-].[Na+]
• Canonical SMILES: O=C(/C=C\C(=O)[O-])NCC[N+](C)(C)C.[Na+].[Br-]
• InChI: InChI=1S/C9H16N2O3.BrH.Na/c1-11(2,3)7-6-10-8(12)4-5-9(13)14;;/h4-5H,6-7H2,1-3H3,(H-,10,12,13,14);1H;/q;;+1/p-1/b5-4-
• InChIKey: YOVIBJSZKACBOT-WNCVTPEDSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium (2Z)-3-{[2-(trimethylazaniumyl)ethyl]carbamoyl}prop-2-enoate bromide
• IUPAC Traditional name: sodium (2Z)-3-{[2-(trimethylammonio)ethyl]carbamoyl}prop-2-enoate bromide
• Synonyms: N-[2-(N',N',N'-Trimethylammoniumbromide)ethyl]maleamic Acid Sodium Salt

Database IDs

• PubChem SID: 164235112
• PubChem CID: 71752818

CALCULATED PROPERTIES

• Acid pKa: 3.5052252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.000972
• LogD (pH = 7.4): -3.9973865
• Log P: -4.767873
• Molar Refractivity: 76.0957 cm^3
• Polarizability: 20.189966 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 75°C