IA 4 N-Oxide

[5-chloro-14-[2-(diethylamino)ethyl]-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-10-yl]methanol

CAS: 54484-91-2

Molecular Formula	`C20H22ClN3O2S`
Molecular Weight	403.9 g/mol
LogP	4.1
Topological Polar Surface Area	79.2 A2
Hydrogen Bond Donors	1
Hydrogen Bond Acceptors	4
Rotatable Bonds	6
Exact Mass	403.11212
Heavy Atoms	27
Complexity	512.0

Chemical Identifiers

CAS Number	54484-91-2
SMILES	`CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl`
InChIKey	`UZIZCDFYYXJCMO-UHFFFAOYSA-N`

📖 Product Overview

IA 4 N-Oxide (CAS: 54484-91-2) is a chemical compound with molecular formula C20H22ClN3O2S and molecular weight 403.9 g/mol. Its IUPAC systematic name is [5-chloro-14-[2-(diethylamino)ethyl]-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-10-yl]methanol. LogP 4.1 Topological Polar Surface Area 79.2 A2 Hydrogen Bond Donors 1 Hydrogen Bond Acceptors 4 Rotatable Bonds 6 Exact Mass 403.11212 Heavy Atoms 27 Complexity 512.0 InChI Key: UZIZCDFYYXJCMO-UHFFFAOYSA-N. SMILES: CCN(CC)CCN1C2=C3C(=C(C=C2)CO)SC4=C(C3=[N+]1[O-])C=CC(=C4)Cl.

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