IA-4 N-Oxide methanesulfonate

2-[5-chloro-10-(hydroxymethyl)-15-oxido-8-thia-14-aza-15-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl-diethylazanium;methanesulfonate

CAS: 60666-36-6

Molecular Formula	`C21H26ClN3O5S2`
Molecular Weight	500.0 g/mol
Topological Polar Surface Area	146.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	6
Rotatable Bonds	6
Exact Mass	499.10025
Heavy Atoms	32
Complexity	591.0

Chemical Identifiers

CAS Number	60666-36-6
SMILES	`CC[NH+](CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-]`
InChIKey	`FCSYJLCVFKBMAO-UHFFFAOYSA-N`

📖 Product Overview

IA-4 N-Oxide methanesulfonate (CAS: 60666-36-6) is a chemical compound with molecular formula C21H26ClN3O5S2 and molecular weight 500.0 g/mol. Its IUPAC systematic name is 2-[5-chloro-10-(hydroxymethyl)-15-oxido-8-thia-14-aza-15-azoniatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9,11,13(16)-heptaen-14-yl]ethyl-diethylazanium;methanesulfonate. Topological Polar Surface Area 146.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 6 Rotatable Bonds 6 Exact Mass 499.10025 Heavy Atoms 32 Complexity 591.0 InChI Key: FCSYJLCVFKBMAO-UHFFFAOYSA-N. SMILES: CC[NH+](CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-].

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