(Q82907096)

English

N,N,N-Trimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]estra-1(10),2,4-trien-17-aminium diiodide

group of stereoisomers with the chemical formula C₂₈H₄₆I₂N₂O

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

680.169960092 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₈H₄₆I₂N₂O

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based on heuristic

inferred from SMILES

canonical SMILES

CC12CCC3c4ccc(OCC[N+]5(C)CCCC5)cc4CCC3C1CCC2[N+](C)(C)C.[I-].[I-]

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[C@]12CCC3c4ccc(OCC[N+]5(C)CCCC5)cc4CCC3C1CC[C@@H]2[N+](C)(C)C.[I-].[I-]

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C28H46N2O.2HI/c1-28-15-14-24-23-11-9-22(31-19-18-30(5)16-6-7-17-30)20-21(23)8-10-25(24)26(28)12-13-27(28)29(2,3)4;;/h9,11,20,24-27H,6-8,10,12-19H2,1-5H3;2*1H/q+2;;/p-2/t24?,25?,26?,27-,28-;;/m0../s1

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InChIKey

MIPZZCBTBXCBDR-KMZHGQMHSA-L

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26 December 2021

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DSSTOX compound identifier

DTXCID901360238

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(Q82907096)

N,N,N-Trimethyl-3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]estra-1(10),2,4-trien-17-aminium diiodide

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