Basic information
- CAS
192441-87-5- Standard SMILES
C=CCN(C)CCCCCCOc1ccc2c(-c3ccc(Br)cc3)nsc2c1- InChIKey
UCIDPJLYUKNYFZ-UHFFFAOYSA-N- Molecular formula
- C23H27BrN2OS
- Average molar mass
- 459.4 g/mol
- Monoisotopic mass
- 458.10275
Names & identifiers
- Preferred name
- N-(6-{[3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl]Oxy}Hexyl)-N-Methylprop-2-En-1-Amine
- IUPAC
- 6-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-prop-2-enylhexan-1-amine
Names & synonyms
N-(6-{[3-(4-BROMOPHENYL)-1,2-BENZISOTHIAZOL-6-YL]OXY}HEXYL)-N-METHYLPROP-2-EN-1-AMINE(6-((3-(4-bromophenyl)-1,2-benzothiazol-6-yl)oxy)hexyl)(methyl)(prop-2-en-1-yl)amine(6-{[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy}hexyl)(methyl)(prop-2-en-1-yl)amineN-(6-((3-(4-Bromophenyl)-1,2-Benzisothiazol-6-Yl)Oxy)Hexyl)-N-Methylprop-2-En-1-AmineRefChem:828196CHEMBL67133allyl-(6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-yloxy]-hexyl)-methyl-amineAllyl-{6-[3-(4-bromo-phenyl)-benzo[d]isothiazol-6-yloxy]-hexyl}-methyl-amine1h3cSCHEMBL4311426DTXSID401123635BDBM50128063
Show more names
DB02544192441-87-5PD007879NS00068631Q270935246-[[3-(4-Bromophenyl)-1,2-benzisothiazol-6-yl]oxy]-N-methyl-N-2-propen-1-yl-1-hexanamineN-allyl-6-(3-(4-bromophenyl)benzo[d]isothiazol-6-yloxy)-N-methylhexan-1-aminium6-{[3-(4-bromophenyl)-1,2-benzisothiazol-6-yl]oxy}-N-methyl-N-prop-2-en-1-ylhexan-1-amine
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 6.8
- Topological polar surface area
- 53.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 11
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 458
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Related reactions
0 records
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Compound notes
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