cacotheline

Cacotheline is an organic compound with the chemical formula C21H21N3O7. It is a nitro derivative of brucine obtained by reaction of brucine with nitric acid. It is used as an indicator in the titrimetric analysis of tin ions (Sn2+).

In the Vinony graph

Within Vinony's link graph, cacotheline is referenced by 130 other articles, and connects out to ginkgolide, picrotoxin and tin.

It sits within the topics ECHA InfoCard ID from Wikidata, Glycine receptor antagonists and Nitro compounds.

Its subject is documented across 7 Wikipedia language editions.

Chemical data

Formula: C21H21N3O7
Molecular weight: 427.4 g/mol
IUPAC name: 2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid
SMILES: C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O
InChIKey: IVEMPCACOMNRGI-OFDJEBHLSA-N
XLogP: -3.1
Polar surface area: 142 Å²
H-bond donors: 2
H-bond acceptors: 9
Formal charge: 0

via PubChem

Wikidata facts

Mass: 427.138

Show 3 more facts

chemical formula: C₂₁H₂₁N₃O₇
canonical SMILES: C1CN2CC3=CCOC(C4C3CC2C15C4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O
isomeric SMILES: C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O

Sources (2)

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