chempirical

Nicotine sulfate

C10H16N2O4SCAS 65-30-5260.31 g/mol

Open in Covalent MOL file
NNOSOHOOH
Tertiary amine

Properties

Molecular formula
C10H16N2O4S
Molar mass
260.31 g/mol
Exact mass
260.0831 Da
Density
1.15 g/mL
logP
1.20Crippen estimate
Polar surface area
90.7 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
1
Stereocentres
Sin SMILES atom order

Identifiers

CAS number
65-30-5
SMILES
CN1CCC[C@H]1c1cccnc1.O=S(=O)(O)O
InChIKey
YHRJAJWWHFGBMV-PPHPATTJSA-N
InChI
InChI=1S/C10H14N2.H2O4S/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;1-5(2,3)4/h2,4,6,8,10H,3,5,7H2,1H3;(H2,1,2,3,4)/t10-;/m0./s1

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

Names and synonyms

4 names
  • Pyridine, 3-[(2S)-1-methyl-2-pyrrolidinyl]-, sulfate (2:1)
  • Nicotine, sulfate (2:1)
  • Pyridine, 3-(1-methyl-2-pyrrolidinyl)-, (S)-, sulfate (2:1)
  • Black leaf 40

Work with Nicotine sulfate

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

Dl-nicotine22083-74-578 % similar (-)-Nicotine54-11-578 % similar (-)-Nicotine hydrogen (+)-tartrate2624-48-865 % similar (-)-Nicotine hydrogen (+)-tartrate65-31-665 % similar α-Methyl-3-pyridinemethanol4754-27-236 % similar α-Methyl-3-pyridinemethanamine56129-55-636 % similar (±)-Nornicotine5746-86-136 % similar N-Nitrosoanatabine71267-22-636 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook