(Q27120445)

(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE (English)

19 October 2016

chemical formula

C₂₃H₃₃N₅O₁₀

1 reference

(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE (English)

19 October 2016

canonical SMILES

C1CN(CCN(C(CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O

1 reference

(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE (English)

19 October 2016

isomeric SMILES

C1CN(CCN([C@H](CN(CCN1CC(=O)O)CC(=O)O)CC2=CC=C(C=C2)[N+](=O)[O-])CC(=O)O)CC(=O)O

1 reference

(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE (English)

InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1

19 October 2016

Identifiers

InChI

1 reference

(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE (English)

SQWOBSHRAUJBNP-IBGZPJMESA-N

19 October 2016

InChIKey

2 references

(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE (English)

19 October 2016

stated in

ChEBI release 2020-09-01

1 reference

(S)-2-(4-nitrobenzyl)-DOTA (English)

19 October 2016

2 references

(S)-2-(4-NITROBENZYL)-1,4,7,10-TETRAAZACYCLODODECANE-N,N',N'',N'''-TETRAACETATE (English)

matched by identifier from

19 October 2016

InChIKey

SQWOBSHRAUJBNP-IBGZPJMESA-N

ChEBI ID

42034

mapping relation type

2 references

(S)-2-(4-nitrobenzyl)-DOTA (English)

matched by identifier from

19 October 2016

International Chemical Identifier

InChI

InChI=1S/C23H33N5O10/c29-20(30)13-24-5-6-25(14-21(31)32)9-10-27(16-23(35)36)19(12-26(8-7-24)15-22(33)34)11-17-1-3-18(4-2-17)28(37)38/h1-4,19H,5-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)/t19-/m0/s1

1 reference

1 reference

Immune Epitope Database and Analysis Resource

1 March 2022

0 references

1 reference

1NC4 (English)