47I

4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol

Created:	2021-06-28
Last modified:	2022-08-22

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2 entries where 47I is found as a standalone ligand

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Chemical Details
Formal Charge	1
Atom Count	51
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	22

2D diagram of 47I

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Chemical Component Summary
Name	4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol
Synonyms	4-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]phenol (uncharged compound's name)
Systematic Name (OpenEye OEToolkits)	4-[3-(4-piperazin-4-ium-1-ylphenyl)-1~{H}-indazol-6-yl]phenol
Formula	C₂₃ H₂₃ N₄ O
Molecular Weight	371.455
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c3ccc(cc3[nH]n2)c4ccc(cc4)O)N5CC[NH2+]CC5
Canonical SMILES	CACTVS	3.385	Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2c3ccc(cc3[nH]n2)c4ccc(cc4)O)N5CC[NH2+]CC5
InChI	InChI	1.06	InChI=1S/C23H22N4O/c28-20-8-3-16(4-9-20)18-5-10-21-22(15-18)25-26-23(21)17-1-6-19(7-2-17)27-13-11-24-12-14-27/h1-10,15,24,28H,11-14H2,(H,25,26)/p+1
InChIKey	InChI	1.06	OYKIIJTXTXJYKZ-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	157049297

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