(Q82944519)

English

1-Methylspartein-1-ium iodide

group of stereoisomers with the chemical formula C₁₆H₂₉IN₂

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Statements

group of stereoisomers

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chemical compound

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376.137546928 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₁₆H₂₉IN₂

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based on heuristic

inferred from SMILES

canonical SMILES

C[N+]12CCCCC1C1CC(C2)C2CCCCN2C1.[I-]

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based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C[N+]12CCCC[C@@H]1[C@H]1C[C@H](C2)[C@H]2CCCCN2C1.[I-]

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based on heuristic

inferred from InChI

Identifiers

InChI=1S/C16H29N2.HI/c1-18-9-5-3-7-16(18)13-10-14(12-18)15-6-2-4-8-17(15)11-13;/h13-16H,2-12H2,1H3;1H/q+1;/p-1/t13-,14+,15+,16+,18?;/m0./s1

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HZNFGFYEEBJPHI-SZSZINKJSA-M

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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

DTXCID201390559

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