(Q82900021)

English

N'-[3-(Dimethylamino)propyl]-N-ethyl-N-{[6-(prop-2-en-1-yl)ergolin-8-yl]carbonyl}carbamimidic acid--diphosphoric acid (1/1)

group of stereoisomers with the chemical formula C₂₆H₄₁N₅O₉P₂

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instance of

group of stereoisomers

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subclass of

chemical compound

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mass

629.237951152 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₂₆H₄₁N₅O₉P₂

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

C=CCN1CC(C(=O)N(CC)C(O)=NCCCN(C)C)CC2c3cccc4[nH]cc(c34)CC21.O=P(O)(O)OP(=O)(O)O

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

C=CCN1C[C@H](C(=O)N(CC)C(O)=NCCCN(C)C)CC2c3cccc4[nH]cc(c34)C[C@H]21.O=P(O)(O)OP(=O)(O)O

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI

InChI=1S/C26H37N5O2.H4O7P2/c1-5-12-30-17-19(25(32)31(6-2)26(33)27-11-8-13-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30;1-8(2,3)7-9(4,5)6/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33);(H2,1,2,3)(H2,4,5,6)/t19-,21?,23-;/m1./s1

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InChIKey

KRINBCDXDDRQGC-LUXCZUCXSA-N

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1 reference

26 December 2021

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DSSTOX compound identifier

DTXCID601354454

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(Q82900021)

N'-[3-(Dimethylamino)propyl]-N-ethyl-N-{[6-(prop-2-en-1-yl)ergolin-8-yl]carbonyl}carbamimidic acid--diphosphoric acid (1/1)

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