chempirical

Atropine sulfate monohydrate

C17H27NO8SCAS 5908-99-6405.46 g/mol

Open in Covalent MOL file
NOOOHH2OOSOHOOH
AlcoholEsterTertiary amine

Properties

Molecular formula
C17H27NO8S
Molar mass
405.46 g/mol
Exact mass
405.1457 Da
logP
0.45Crippen estimate
Polar surface area
155.9 Ų
H-bond donors / acceptors
3 / 6
Rotatable bonds
4
Stereocentres
R, S, rin SMILES atom order

Identifiers

CAS number
5908-99-6
SMILES
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2.O.O=S(=O)(O)O
InChIKey
PVGPXGKNDGTPTD-ODJCEOKHNA-N
InChI
InChI=1/C17H23NO3.H2O4S.H2O/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12;1-5(2,3)4;/h2-6,13-16,19H,7-11H2,1H3;(H2,1,2,3,4);1H2/t13-,14+,15+,16?;;

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Benzeneacetic acid, α-(hydroxymethyl)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester sulfate, hydrate (2:1:1)
  • 1αH,5αH-Tropan-3α-ol, (±)-tropate (ester), sulfate (2:1), hemihydrate
  • Benzeneacetic acid, α-(hydroxymethyl)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester endo-(±)-, sulfate (2:1) (salt), monohydrate
  • Benzeneacetic acid, α-(hydroxymethyl)- (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate (2:1) (salt), monohydrate
  • Atropine sulfate hydrate
  • Atrospan

Work with Atropine sulfate monohydrate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Atropine sulfate55-48-194 % similar Hyoscyamine sulfate620-61-194 % similar (-)-Atropine101-31-580 % similar (±)-Atropine51-55-880 % similar Hyoscyamine hydrobromide306-03-676 % similar Hyoscyamine hydrochloride5934-50-976 % similar Hyoscine hydrobromide trihydrate6533-68-261 % similar (-)-Scopolamine51-34-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Benzeneacetic acid, α-(hydroxymethyl)-, (αS)-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, sulfate, hydrate (2:1:2)6835-16-1

Elsewhere

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