Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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(+/-) Nicotine

(+/-) Nicotine synonyms

(S)-3-(1-methylpyrrolidin-2-yl)pyridine; Nicotine


Graphical representations:

(+/-) Nicotine image

View large 3D structure

Molecular Formula: C10 H14 N2

Natural Isotopic Abundance Mass: 162.2315600000

Mono-Isotopic Molecular Masses:

  • C12N14: 162.11569846
  • C13N14: 172.149246838
  • C12N15: 164.109768246
  • C13N15: 174.1433166242

InChI String: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1

isomeric SMILES: CN1CCC[14C@H]1C2=CN=CC=C2

canonical SMILES: CN1CCCC1C2=CN=CC=C2

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164941   752807   4007
PubChem Compound (CID):   175605
KEGG: Compound ID   C00745
CAS Registry IDs:   94292-33-8
PDB Chemical Component   NCT
Miscellaneous Databases and IDs:   CHEBI 17688

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,