AI6

N-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide

Created:2021-11-26
Last modified:  2022-11-30

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Chemical Details

Formal Charge0
Atom Count62
Chiral Atom Count0
Bond Count64
Aromatic Bond Count11
2D diagram of AI6

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Chemical Component Summary

NameN-tert-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide
Synonyms(Z)-N-tert-butyl-1-(8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinolin-2-yl)methanimine oxide
Systematic Name (OpenEye OEToolkits)~{N}-~{tert}-butyl-1-[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanimine oxide
FormulaC24 H32 N4 O2
Molecular Weight408.536
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)(C)[N+]([O-])=Cc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
SMILESOpenEye OEToolkits2.0.7CC(C)(C)[N+](=Cc1ccc2cccc(c2n1)OCCCN3CCN(CC3)CC#C)[O-]
Canonical SMILESCACTVS3.385 CC(C)(C)\[N+]([O-])=C\c1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)(C)/[N+](=C/c1ccc2cccc(c2n1)OCCCN3CCN(CC3)CC#C)/[O-]
InChIInChI1.06 InChI=1S/C24H32N4O2/c1-5-12-26-14-16-27(17-15-26)13-7-18-30-22-9-6-8-20-10-11-21(25-23(20)22)19-28(29)24(2,3)4/h1,6,8-11,19H,7,12-18H2,2-4H3/b28-19-
InChIKeyInChI1.06 JEJKPOMBHZMGMS-USHMODERSA-N

Related Resource References

Resource NameReference
PubChem 165430620