PQ5

7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid

Created:	2020-04-27
Last modified:	2020-06-03

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4 entries where PQ5 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	41
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	16

2D diagram of PQ5

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Chemical Component Summary
Name	7,10-Dioxa-13,17,18,21-tetrazatetracyclo[12.5.2.12,6.017,20]docosa-1(20),2(22),3,5,14(21),15,18-heptaene-5-carboxylic acid
Formula	C₁₇ H₁₆ N₄ O₄
Molecular Weight	340.333
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2cc1-c3cnn4c3nc(cc4)NCCOCCO2)C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccc2cc1OCCOCCNc3ccn4ncc2c4n3
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(c2cc1-c3cnn4c3nc(cc4)NCCOCCO2)C(=O)O
InChI	InChI	1.03	InChI=1S/C17H16N4O4/c22-17(23)12-2-1-11-9-14(12)25-8-7-24-6-4-18-15-3-5-21-16(20-15)13(11)10-19-21/h1-3,5,9-10H,4,6-8H2,(H,18,20)(H,22,23)
InChIKey	InChI	1.03	ZZVWSUCYWBUTCA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	136932878

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