(Q83001332)

English

N-[(Ethylimino)(hydroxy)methyl]-6-(prop-2-en-1-yl)ergoline-8-carboximidic acid

group of stereoisomers with the chemical formula C₂₁H₂₆N₄O₂

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Statements

group of stereoisomers

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chemical compound

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366.205576072 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₆N₄O₂

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based on heuristic

inferred from SMILES

canonical SMILES

C=CCN1CC(C(O)=NC(O)=NCC)CC2c3cccc4[nH]cc(c34)CC21

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=CCN1C[C@H](C(=O)NC(=O)NCC)CC2c3cccc4[nH]cc(c34)C[C@H]21

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI=1S/C21H26N4O2/c1-3-8-25-12-14(20(26)24-21(27)22-4-2)9-16-15-6-5-7-17-19(15)13(11-23-17)10-18(16)25/h3,5-7,11,14,16,18,23H,1,4,8-10,12H2,2H3,(H2,22,24,26,27)/t14-,16?,18-/m1/s1

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HYTACFHZYYMEQS-OXPKRCOGSA-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

DTXSID301005806

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DSSTOX compound identifier

DTXCID201432684

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