QQ4

Hexa Vinylpyrrolidone K15

Created: 2019-12-06
Last modified:  2021-03-13

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Chemical Details

Formal Charge0
Atom Count104
Chiral Atom Count5
Bond Count109
Aromatic Bond Count0
2D diagram of QQ4
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Chemical Component Summary

NameHexa Vinylpyrrolidone K15
Synonyms1,1',1'',1''',1'''',1'''''-[(3R,5R,7R,9S,11R)-dodecane-1,3,5,7,9,11-hexayl]hexa(pyrrolidin-2-one)
Systematic Name (OpenEye OEToolkits)1-[(3~{R},5~{R},7~{R},9~{S},11~{R})-3,5,7,9,11-pentakis(2-oxidanylidenepyrrolidin-1-yl)dodecyl]pyrrolidin-2-one
FormulaC36 H56 N6 O6
Molecular Weight668.866
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(CC(CC(N1CCCC1=O)CC(N2C(CCC2)=O)CC(N3CCCC3=O)CC(C)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
SMILESCACTVS3.385C[CH](C[CH](C[CH](C[CH](C[CH](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
SMILESOpenEye OEToolkits2.0.7CC(CC(CC(CC(CC(CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
Canonical SMILESCACTVS3.385 C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
Canonical SMILESOpenEye OEToolkits2.0.7 C[C@H](C[C@@H](C[C@H](C[C@@H](C[C@@H](CCN1CCCC1=O)N2CCCC2=O)N3CCCC3=O)N4CCCC4=O)N5CCCC5=O)N6CCCC6=O
InChIInChI1.03 InChI=1S/C36H56N6O6/c1-26(38-16-3-9-32(38)44)22-28(40-18-5-11-34(40)46)24-30(42-20-7-13-36(42)48)25-29(41-19-6-12-35(41)47)23-27(39-17-4-10-33(39)45)14-21-37-15-2-8-31(37)43/h26-30H,2-25H2,1H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyInChI1.03 OFPQNVWJHZVWCZ-CMPUJJQDSA-N

Related Resource References

Resource NameReference
PubChem 155289249