(Q82990723)

English

N,N,N-Tributylbutan-1-aminium 4-{1-amino-2-[(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-6-yl)imino]-2-hydroxyethyl}phenolate

group of stereoisomers with the chemical formula C₃₂H₅₄N₄O₅S

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Statements

group of stereoisomers

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chemical compound

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606.381491828 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₃₂H₅₄N₄O₅S

1 reference

based on heuristic

inferred from SMILES

canonical SMILES

CC1(C)SC2C(N=C(O)C(N)c3ccc([O-])cc3)C(=O)N2C1C(=O)O.CCCC[N+](CCCC)(CCCC)CCCC

1 reference

based on heuristic

inferred from isomeric SMILES

isomeric SMILES

CC1(C)S[C@@H]2[C@H](N=C(O)C(N)c3ccc([O-])cc3)C(=O)N2[C@H]1C(=O)O.CCCC[N+](CCCC)(CCCC)CCCC

1 reference

based on heuristic

inferred from InChI

Identifiers

InChI=1S/C16H19N3O5S.C16H36N/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24);5-16H2,1-4H3/q;+1/p-1/t9?,10-,11+,14-;/m1./s1

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DPGUNNZQGYLDBR-GJUCOGTPSA-M

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CAS Registry Number

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DSSTox substance ID

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DSSTOX compound identifier

DTXCID201425194

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