ICG-alkyne

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Catalog Number	CCR1622335414
CAS	1622335-41-4
Synonyms	4-(2-(7-(1,1-Dimethyl-3-(6-oxo-6-(prop-2-yn-1-ylamino)hexyl)-1,3-dihydro-2H-benzo[e]indol-2-ylidene)hepta-1,3,5-trien-1-yl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)butane-1-sulfonate
IUPAC Name	4-[(2Z)-2-[(2E,4E,6E)-7-[1,1-Dimethyl-3-[6-oxo-6-(prop-2-ynylamino)hexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonate
Molecular Weight	768.03
Molecular Formula	C48H53N3O4S
Canonical SMILES	CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)NCC#C)C=CC=CC=CC=C4C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C
InChI	InChI=1S/C48H53N3O4S/c1-6-32-49-44(52)27-13-10-18-33-50-40-30-28-36-21-14-16-23-38(36)45(40)47(2,3)42(50)25-11-8-7-9-12-26-43-48(4,5)46-39-24-17-15-22-37(39)29-31-41(46)51(43)34-19-20-35-56(53,54)55/h1,7-9,11-12,14-17,21-26,28-31H,10,13,18-20,27,32-35H2,2-5H3,(H-,49,52,53,54,55)
InChI Key	XXTDAEMDSXMISJ-UHFFFAOYSA-N
Application	SPAAC & SPANC Click Reaction
Complexity	1670
Exact Mass	767.37567835
Isomeric SMILES	CC1(C(=[N+](C2=C1C3=CC=CC=C3C=C2)CCCCCC(=O)NCC#C)/C=C/C=C/C=C/C=C\4/C(C5=C(N4CCCCS(=O)(=O)[O-])C=CC6=CC=CC=C65)(C)C)C
Monoisotopic Mass	767.37567835
Topological Polar Surface Area	101Å²

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