7QG

1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine

Created: 2021-10-13
Last modified:  2022-08-10

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Chemical Details

Formal Charge0
Atom Count92
Chiral Atom Count3
Bond Count92
Aromatic Bond Count0
2D diagram of 7QG
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Chemical Component Summary

Name1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
Systematic Name (OpenEye OEToolkits)1-[(3~{S},6~{S},19~{R})-3,6-bis(4-azanylbutyl)-2,5,8,12,15,18-hexakis(oxidanylidene)-1,4,7,11,14,17-hexazacyclotricos-19-yl]guanidine
FormulaC26 H49 N11 O6
Molecular Weight611.737
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385NCCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N
SMILESOpenEye OEToolkits2.0.7C1CCNC(=O)C(NC(=O)C(NC(=O)CCNC(=O)CNC(=O)CNC(=O)C(C1)NC(=N)N)CCCCN)CCCCN
Canonical SMILESCACTVS3.385 NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)CCNC(=O)CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N
Canonical SMILESOpenEye OEToolkits2.0.7 [H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCNC(=O)CNC(=O)CNC1=O)CCCCN)CCCCN
InChIInChI1.03 InChI=1S/C26H49N11O6/c27-11-4-1-7-17-23(41)32-13-6-3-9-18(37-26(29)30)24(42)34-16-22(40)33-15-21(39)31-14-10-20(38)35-19(25(43)36-17)8-2-5-12-28/h17-19H,1-16,27-28H2,(H,31,39)(H,32,41)(H,33,40)(H,34,42)(H,35,38)(H,36,43)(H4,29,30,37)/t17-,18+,19-/m0/s1
InChIKeyInChI1.03 XSPDUESCUCXBJJ-OTWHNJEPSA-N

Related Resource References

Resource NameReference
PubChem 164607205