methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]aminyl hydrobromide

• ChemBase ID: 112111
• Molecular Formular: C23H31BrNO3
• Molecular Mass: 449.40114
• Monoisotopic Mass: 448.14873086
• SMILES: Br.CC(C)[N](C)(CCOC(=O)C1c2ccccc2Oc2ccccc12)C(C)C
• Canonical SMILES: O=C(C1c2ccccc2Oc2c1cccc2)OCC[N](C(C)C)(C(C)C)C.Br
• InChI: InChI=1S/C23H30NO3.BrH/c1-16(2)24(5,17(3)4)14-15-26-23(25)22-18-10-6-8-12-20(18)27-21-13-9-7-11-19(21)22;/h6-13,16-17,22H,14-15H2,1-5H3;1H
• InChIKey: PZGZROJMWFCVPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylbis(propan-2-yl)[2-(9H-xanthene-9-carbonyloxy)ethyl]aminyl hydrobromide
• IUPAC Traditional name: diisopropyl(methyl)[2-(9H-xanthene-9-carbonyloxy)ethyl]aminyl hydrobromide
• Synonyms: 2-Hydroxyethyl]diisopropylmethyl-ammonium bromide xanthene-9-carboxylate; PROPANTHELINE BROMIDE

Database IDs

• CAS Number: 50-34-0
• EC Number: 200-030-6
• PubChem SID: 162097489
• PubChem CID: 0

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• Molar Refractivity: 119.2545 cm^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222599

MP Biomedicals Rare Chemical collection