Basic information
- CAS
54484-91-2- Standard SMILES
CCN(CC)CCn1c2ccc(CO)c3c2c([n+]1[O-])-c1ccc(Cl)cc1S3- InChIKey
UZIZCDFYYXJCMO-UHFFFAOYSA-N- Molecular formula
- C20H22ClN3O2S
- Average molar mass
- 403.9 g/mol
- Monoisotopic mass
- 403.1121258
Overview
structure
Names & identifiers
- Preferred name
- IA 4 N-Oxide
- IUPAC
- [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
- English name
- 8-Chloro-5-(hydroxymethyl)-N,N-diethyl-2H-[1]benzothiopyrano[4,3,2-cd]indazole-2-ethan-1-amineN-oxide
- Molecular formula
- C20H22ClN3O2S
- Molecular weight
- 403.93
Names & synonyms
IA 4 N-OxideIA-4 N-Oxide54484-91-28-Chloro-5-hydroxymethylbenzothiopyranoindazole N-oxideDTXSID50202890RefChem:147546DTXCID80125381BRN 1092010[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]methanol2H-(1)Benzothiopyrano(4,3,2-cd)indazole-5-methanol, 8-chloro-2-(2-(diethylamino)ethyl)-, N-oxide{8-Chloro-2-[2-(diethylamino)ethyl]-1-oxo-2H-1lambda~5~-[1]benzothiopyrano[4,3,2-cd]indazol-5-yl}methanol2H-[1]Benzothiopyrano[4,3,2-cd]indazole-5-methanol, 8-chloro-2-[2-(diethyloxidoamino)ethyl]-
Show more names
8-Chloro-5-(hydroxymethyl)-N,N-diethyl-2H-[1]benzothiopyrano[4,3,2-cd]indazole-2-ethan-1-amineN-oxide
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 79.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 512
Physicochemical properties
- Density
- 1.1726 · 1.1726 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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