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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as:

Molecular Formula

C₃₅H₅₂Cl₂N₂O₆Si₃

Molecular Weight

752.0 g/mol

InChI Key

RBAIODSXIDHVCD-UHFFFAOYSA-N

1 2D Structure

Loperamide / Simeticone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide;dioxosilane;methoxy-dimethyl-trimethylsilyloxysilane;hydrochloride

2.1.2 InChI

InChI=1S/C29H33ClN2O2.C6H18O2Si2.ClH.O2Si/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23;1-7-10(5,6)8-9(2,3)4;;1-3-2/h3-16,34H,17-22H2,1-2H3;1-6H3;1H;

2.1.3 InChI Key

RBAIODSXIDHVCD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4.CO[Si](C)(C)O[Si](C)(C)C.O=[Si]=O.Cl

2.2 Create Date

2015-08-08

3 Chemical and Physical Properties

Molecular Formula	C₃₅H₅₂Cl₂N₂O₆Si₃
Molecular Weight	752.0 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	10
Exact Mass	750.2510224 g/mol
Monoisotopic Mass	750.2510224 g/mol
Topological Polar Surface Area	96.4 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	748
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	4