(Q82883485)

English

8-Methyl-1-(prop-2-en-1-yl)ergoline-6-carbonitrile

group of stereoisomers with the chemical formula C₁₉H₂₁N₃

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Statements

group of stereoisomers

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chemical compound

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291.17354767200004 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₁₉H₂₁N₃

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based on heuristic

inferred from SMILES

canonical SMILES

C=CCn1cc2c3c(cccc31)C1CC(C)CN(C#N)C1C2

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=CCn1cc2c3c(cccc31)C1C[C@@H](C)CN(C#N)[C@@H]1C2

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based on heuristic

inferred from InChI

Identifiers

InChI=1S/C19H21N3/c1-3-7-21-11-14-9-18-16(8-13(2)10-22(18)12-20)15-5-4-6-17(21)19(14)15/h3-6,11,13,16,18H,1,7-10H2,2H3/t13-,16?,18-/m1/s1

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ADCDISFHDLKFFS-DQYPLQBXSA-N

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CAS Registry Number

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26 December 2021

UniChem compound ID

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DSSTox substance ID

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DSSTOX compound identifier

DTXCID101341997

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