IA-3 N-oxide methanesulfonate
2-(5-chloro-10-methyl-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
| Molecular Formula | C21H26ClN3O4S2 |
|---|---|
| Molecular Weight | 484.0 g/mol |
| Topological Polar Surface Area | 126.0 A2 |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 5 |
| Exact Mass | 483.10532 |
| Heavy Atoms | 31 |
| Complexity | 573.0 |
Chemical Identifiers
| CAS Number | 60666-35-5 |
|---|---|
| SMILES | CC[NH+](CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-] |
| InChIKey | WARNHTGIRQCHIB-UHFFFAOYSA-N |
📖 Product Overview
IA-3 N-oxide methanesulfonate (CAS: 60666-35-5) is a chemical compound with molecular formula C21H26ClN3O4S2 and molecular weight 484.0 g/mol. Its IUPAC systematic name is 2-(5-chloro-10-methyl-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.
WARNHTGIRQCHIB-UHFFFAOYSA-N.
SMILES: CC[NH+](CC)CCN1C2=C3C(=C(C=C2)C)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.CS(=O)(=O)[O-].
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