Methscopolamine Nitrate

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₁₈H₂₄N₂O₇

Molecular Weight

380.4 g/mol

InChI Key

BSQIVYOSLFLSGE-JLSGJQQISA-N

1 2D Structure

Methscopolamine Nitrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;nitrate

2.1.2 InChI

InChI=1S/C18H24NO4.NO3/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;2-1(3)4/h3-7,12-17,20H,8-10H2,1-2H3;/q+1;-1/t12?,13-,14?,15?,16-,17+;/m1./s1

2.1.3 InChI Key

BSQIVYOSLFLSGE-JLSGJQQISA-N

2.1.4 Canonical SMILES

C[N+]1(C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]

2.1.5 Isomeric SMILES

C[N+]1(C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[N+](=O)([O-])[O-]

2.2 Create Date

2008-07-11

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₄N₂O₇
Molecular Weight	380.4 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	5
Exact Mass	380.15835111 g/mol
Monoisotopic Mass	380.15835111 g/mol
Topological Polar Surface Area	122 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	472
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2