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IR 650 DBCO
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IR 650 DBCO

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Catalog NumberCCR234
IUPAC Name2-[(1E,3Z)-3-[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]-5-[1,3-dimethyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-1,3-dimethyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonate
Molecular Weight1193.4
Molecular FormulaC60H64N4O14S4
Canonical SMILESCC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1C=CC(=CC=C3C(C4=C(N3C)C=CC(=C4)S(=O)(=O)O)(C)CCCS(=O)(=O)O)C5=CC=C(C=C5)CCCCC(=O)NCCC(=O)N6CC7=CC=CC=C7C#CC8=CC=CC=C86)C)CCCS(=O)(=O)O
InChIInChI=1S/C60H64N4O14S4/c1-59(34-11-37-79(67,68)69)50-39-48(81(73,74)75)27-29-53(50)62(3)55(59)31-25-45(26-32-56-60(2,35-12-38-80(70,71)72)51-40-49(82(76,77)78)28-30-54(51)63(56)4)44-21-19-42(20-22-44)13-5-10-18-57(65)61-36-33-58(66)64-41-47-16-7-6-14-43(47)23-24-46-15-8-9-17-52(46)64/h6-9,14-17,19-22,25-32,39-40H,5,10-13,18,33-38,41H2,1-4H3,(H4-,61,65,67,68,69,70,71,72,73,74,75,76,77,78)
InChI KeyAKXOPGFTXOKMPF-UHFFFAOYSA-N
ApplicationSPAAC & SPANC Click Reaction
Storage-20 °C
Complexity2960
Exact Mass1192.33018742
Isomeric SMILESCC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C(=C/C=C3C(C4=C(N3C)C=CC(=C4)S(=O)(=O)O)(C)CCCS(=O)(=O)O)/C5=CC=C(C=C5)CCCCC(=O)NCCC(=O)N6CC7=CC=CC=C7C#CC8=CC=CC=C86)C)CCCS(=O)(=O)O
Monoisotopic Mass1192.33018742
Topological Polar Surface Area310Ų

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