Identitet

Mrs 1845

Ikke angivet · C21H22N2O6

01Identitet

Lazychem IDLC-77074
CAS RNIkke angivet
PubChem CID11538542
Molecular formulaC21H22N2O6
Molecular weight398.4 g/mol
IUPAC name5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1-prop-2-ynyl-4H-pyridine-3,5-dicarboxylate
InChIKeyBITHABUTZRAUGT-UHFFFAOYSA-N

02Struktur og stereokemi

2D structurePubChem CID 11538542
Two-dimensional chemical structure of Mrs 1845
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 2 rings, includes aromatic atoms, includes aliphatic carbon, contains a nitro substructure. These statements are calculated from the published structure string.

Defined stereocentres0
Ring count2
Secondary amines0
Tertiary amines1
SMILESCCOC(=O)C1=C(N(C(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CC#C)C
InChIIkke angivet

03Stereochemistry

The published structure contains 0 defined and 1 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres0Structure assigned
Unassigned centres1Structure unspecified
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Status i Indien

Exact-compound status is evaluated only against the published name and CAS number. Confirm the current official instrument before a regulatory decision.

05Navne og relationer

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