R46

N-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-1-AMINE

Created:2002-08-25
Last modified:  2011-06-04

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count57
Aromatic Bond Count17
2D diagram of R46

WebGL does not seem to be available.

This can be caused by an outdated browser, graphics card driver issue, or bad weather. Sometimes, just restarting the browser helps. Also, make sure hardware acceleration is enabled in your browser.

For a list of supported browsers, refer to http://caniuse.com/#feat=webgl.

Toggle HydrogenToggle Labels

Chemical Component Summary

NameN-{6-[4-(6-BROMO-1,2-BENZISOTHIAZOL-3-YL)PHENOXY]HEXYL}-N-METHYL-2-PROPEN-1-AMINE
Systematic Name (OpenEye OEToolkits)6-[4-(6-bromo-1,2-benzothiazol-3-yl)phenoxy]-N-methyl-N-prop-2-enyl-hexan-1-amine
FormulaC23 H27 Br N2 O S
Molecular Weight459.442
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04Brc3ccc1c(snc1c2ccc(OCCCCCCN(C\C=C)C)cc2)c3
SMILESCACTVS3.341CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C
SMILESOpenEye OEToolkits1.5.0CN(CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C
Canonical SMILESCACTVS3.341 CN(CCCCCCOc1ccc(cc1)c2nsc3cc(Br)ccc23)CC=C
Canonical SMILESOpenEye OEToolkits1.5.0 C[N@@](CCCCCCOc1ccc(cc1)c2c3ccc(cc3sn2)Br)CC=C
InChIInChI1.03 InChI=1S/C23H27BrN2OS/c1-3-14-26(2)15-6-4-5-7-16-27-20-11-8-18(9-12-20)23-21-13-10-19(24)17-22(21)28-25-23/h3,8-13,17H,1,4-7,14-16H2,2H3
InChIKeyInChI1.03 ZHDHSBKTLRLUCQ-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 445991
ChEMBL CHEMBL294809