Compound C17H21Br2ClN2S

3-(3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepin-5-ium-5-yl)propyl-methylazanium dibromide

CAS: 60816-68-4

Molecular Formula	`C17H21Br2ClN2S`
Molecular Weight	480.7 g/mol
Topological Polar Surface Area	46.4 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	3
Rotatable Bonds	4
Exact Mass	479.946
Heavy Atoms	23
Complexity	328.0

Chemical Identifiers

CAS Number	60816-68-4
SMILES	`C[NH2+]CCC[NH+]1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Br-].[Br-]`
InChIKey	`FMHPBLNPHBCSLP-UHFFFAOYSA-N`

📖 Product Overview

Compound C17H21Br2ClN2S (CAS: 60816-68-4) is a chemical compound with molecular formula C17H21Br2ClN2S and molecular weight 480.7 g/mol. Its IUPAC systematic name is 3-(3-chloro-5,6-dihydrobenzo[b][1,4]benzothiazepin-5-ium-5-yl)propyl-methylazanium dibromide. Topological Polar Surface Area 46.4 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 3 Rotatable Bonds 4 Exact Mass 479.946 Heavy Atoms 23 Complexity 328.0 InChI Key: FMHPBLNPHBCSLP-UHFFFAOYSA-N. SMILES: C[NH2+]CCC[NH+]1CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Br-].[Br-].

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