3VI

1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}

Created:	2021-07-06
Last modified:	2021-09-22

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3 entries where 3VI is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	33
Chiral Atom Count	0
Bond Count	34
Aromatic Bond Count	12

2D diagram of 3VI

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Chemical Component Summary
Name	1,1'-methylenebis{4-[(E)-(hydroxyimino)methyl]pyridin-1-ium}
Systematic Name (OpenEye OEToolkits)	(~{N}~{E})-~{N}-[[1-[[4-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]methyl]pyridin-1-ium-4-yl]methylidene]hydroxylamine
Formula	C₁₃ H₁₄ N₄ O₂
Molecular Weight	258.276
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O\N=C\c1cc[n+](C[n+]2ccc(\C=N\O)cc2)cc1
SMILES	CACTVS	3.385	ON=Cc1cc[n+](C[n+]2ccc(cc2)C=NO)cc1
SMILES	OpenEye OEToolkits	2.0.7	c1c[n+](ccc1C=NO)C[n+]2ccc(cc2)C=NO
Canonical SMILES	CACTVS	3.385	O\N=C\c1cc[n+](C[n+]2ccc(cc2)\C=N\O)cc1
Canonical SMILES	OpenEye OEToolkits	2.0.7	c1c(cc[n+](c1)C[n+]2ccc(cc2)/C=N/O)/C=N/O
InChI	InChI	1.03	InChI=1S/C13H12N4O2/c18-14-9-12-1-5-16(6-2-12)11-17-7-3-13(4-8-17)10-15-19/h1-10H,11H2/p+2
InChIKey	InChI	1.03	CMMIGIRGSXYBDN-UHFFFAOYSA-P

Related Resource References

Resource Name	Reference
PubChem	5490824, 135464156, 164922, 135555426, 136928592
ChEMBL	CHEMBL1181952

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