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IR 750 DBCO

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Catalog NumberCCR233
IUPAC Name2-[(E)-2-[(3E)-2-[4-[5-[[3-(2-Azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-5-oxopentyl]phenyl]-3-[2-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
Molecular Weight1259.5
Molecular FormulaC65H70N4O14S4
Canonical SMILESCC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC3=C(C(=CC=C4C(C5=C(N4C)C=CC(=C5)S(=O)(=O)O)(C)CCCS(=O)(=O)O)CCC3)C6=CC=C(C=C6)CCCCC(=O)NCCC(=O)N7CC8=CC=CC=C8C#CC9=CC=CC=C97)C)CCCS(=O)(=O)O
InChIInChI=1S/C65H70N4O14S4/c1-64(37-12-40-84(72,73)74)54-42-52(86(78,79)80)30-32-57(54)67(3)59(64)34-28-48-18-11-19-49(29-35-60-65(2,38-13-41-85(75,76)77)55-43-53(87(81,82)83)31-33-58(55)68(60)4)63(48)50-24-22-45(23-25-50)14-5-10-21-61(70)66-39-36-62(71)69-44-51-17-7-6-15-46(51)26-27-47-16-8-9-20-56(47)69/h6-9,15-17,20,22-25,28-35,42-43H,5,10-14,18-19,21,36-41,44H2,1-4H3,(H4-,66,70,72,73,74,75,76,77,78,79,80,81,82,83)
InChI KeyIZEOYDVGIGECCK-UHFFFAOYSA-N
ApplicationSPAAC & SPANC Click Reaction
Storage-20 °C
Complexity3210
Exact Mass1258.37713761
Isomeric SMILESCC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C4C(C5=C(N4C)C=CC(=C5)S(=O)(=O)O)(C)CCCS(=O)(=O)O)/CCC3)C6=CC=C(C=C6)CCCCC(=O)NCCC(=O)N7CC8=CC=CC=C8C#CC9=CC=CC=C97)C)CCCS(=O)(=O)O
Monoisotopic Mass1258.37713761
Topological Polar Surface Area310Ų

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