QG4

{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)

Created: 2019-10-25
Last modified:  2020-05-06

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Chemical Details

Formal Charge4
Atom Count70
Chiral Atom Count3
Bond Count75
Aromatic Bond Count12
2D diagram of QG4
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Chemical Component Summary

Name{N-(2-{bis[(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide}(triaza-1,2-dien-2-ium-1-ide-kappaN~1~)iron(4+)
Systematic Name (OpenEye OEToolkits)n/a
FormulaC24 H33 Fe N9 O2 S
Molecular Weight567.488
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C1NC2C(N1)C(SC2)CCCCC(NCC[N+]43Cc6[n+]([Fe]3([n+]5c(C4)cccc5)\N=[N+]=N)cccc6)=O
SMILESCACTVS3.385N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)Cc5cccc[n+]15
SMILESOpenEye OEToolkits2.0.7c1cc[n+]2c(c1)C[N+]3([Fe]2([n+]4ccccc4C3)N=[N+]=N)CCNC(=O)CCCCC5C6C(CS5)NC(=O)N6
Canonical SMILESCACTVS3.385 N=[N+]=N[Fe]1[n+]2ccccc2CN(CCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)Cc5cccc[n+]15
Canonical SMILESOpenEye OEToolkits2.0.7 c1cc[n+]2c(c1)C[N+]3([Fe]2([n+]4ccccc4C3)N=[N+]=N)CCNC(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6
InChIInChI1.03 InChI=1S/C24H32N6O2S.Fe.HN3/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19;;1-3-2/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32);;1H/q;+4;/t20-,21-,23-;;/m0../s1
InChIKeyInChI1.03 NPUCPLAKXVBABZ-VPTGAVHVSA-N