Sulfo-Cy5-methyltetrazine

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Catalog	CCR1801924468
CAS	1801924-46-8
IUPAC Name	2-[(1E,3E,5E)-5-[3,3-Dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-[6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-6-oxohexyl]indol-1-ium-5-sulfonate
Molecular Weight	934.1
Molecular Formula	C44H51N7O10S3
Canonical SMILES	CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)CCCCC[N+]3=C(C(C4=C3C=CC(=C4)S(=O)(=O)[O-])(C)C)C=CC=CC=C5C(C6=C(N5CCCS(=O)(=O)O)C=CC(=C6)S(=O)(=O)O)(C)C
InChI	InChI=1S/C44H51N7O10S3/c1-30-46-48-42(49-47-30)32-18-16-31(17-19-32)29-45-41(52)15-10-7-11-24-50-37-22-20-33(63(56,57)58)27-35(37)43(2,3)39(50)13-8-6-9-14-40-44(4,5)36-28-34(64(59,60)61)21-23-38(36)51(40)25-12-26-62(53,54)55/h6,8-9,13-14,16-23,27-28H,7,10-12,15,24-26,29H2,1-5H3,(H3-,45,52,53,54,55,56,57,58,59,60,61)
InChI Key	ZXNMMOJPJIHIMB-UHFFFAOYSA-N
Solubility	Soluble in water, DMSO, DMF, DCM
Application	IEDDA Click Reaction
Complexity	2080
Exact Mass	933.28595437
Isomeric SMILES	CC1=NN=C(N=N1)C2=CC=C(C=C2)CNC(=O)CCCCC[N+]3=C(C(C4=C3C=CC(=C4)S(=O)(=O)[O-])(C)C)/C=C/C=C/C=C/5\C(C6=C(N5CCCS(=O)(=O)O)C=CC(=C6)S(=O)(=O)O)(C)C
Monoisotopic Mass	933.28595437
Topological Polar Surface Area	278Å²

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