42M

{4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl}bis[hydroxy(oxo)ammonium]

Created:	2011-12-11
Last modified:	2014-09-05

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1 entries where 42M is found as a standalone ligand

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Chemical Details
Formal Charge	2
Atom Count	37
Chiral Atom Count	0
Bond Count	38
Aromatic Bond Count	12

2D diagram of 42M

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Chemical Component Summary
Name	{4-[4-(hydroxymethyl)-2-methoxyphenoxy]benzene-1,3-diyl}bis[hydroxy(oxo)ammonium]
Systematic Name (OpenEye OEToolkits)	[2-[4-(hydroxymethyl)-2-methoxy-phenoxy]-5-[oxidanyl(oxidanylidene)azaniumyl]phenyl]-oxidanyl-oxidanylidene-azanium
Formula	C₁₄ H₁₄ N₂ O₇
Molecular Weight	322.27
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=[N+](O)c2ccc(Oc1ccc(cc1OC)CO)c([N+](=O)O)c2
SMILES	CACTVS	3.385	COc1cc(CO)ccc1Oc2ccc(cc2[N+](O)=O)[N+](O)=O
SMILES	OpenEye OEToolkits	1.9.2	COc1cc(ccc1Oc2ccc(cc2[N+](=O)O)[N+](=O)O)CO
Canonical SMILES	CACTVS	3.385	COc1cc(CO)ccc1Oc2ccc(cc2[N+](O)=O)[N+](O)=O
Canonical SMILES	OpenEye OEToolkits	1.9.2	COc1cc(ccc1Oc2ccc(cc2[N+](=O)O)[N+](=O)O)CO
InChI	InChI	1.03	InChI=1S/C14H14N2O7/c1-22-14-6-9(8-17)2-4-13(14)23-12-5-3-10(15(18)19)7-11(12)16(20)21/h2-7,17H,8H2,1H3,(H,18,19)(H,20,21)/q+2
InChIKey	InChI	1.03	RYNICYNSKYXXPK-UHFFFAOYSA-N

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.