1S5

5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium

Created:	2013-04-30
Last modified:	2014-04-09

Find Related PDB Entry
3 entries where 1S5 is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	0
Bond Count	50
Aromatic Bond Count	6

2D diagram of 1S5

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium
Systematic Name (OpenEye OEToolkits)	5-(4-azanyl-2-methyl-phenoxy)-2-hexyl-1-methyl-pyridin-4-one
Formula	C₁₉ H₂₆ N₂ O₂
Molecular Weight	314.422
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O(c1c[n+](c(cc1O)CCCCCC)C)c2ccc(N)cc2C
SMILES	CACTVS	3.370	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C
SMILES	OpenEye OEToolkits	1.7.6	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N
Canonical SMILES	CACTVS	3.370	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(N)cc2C
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCCCCCC1=CC(=O)C(=CN1C)Oc2ccc(cc2C)N
InChI	InChI	1.03	InChI=1S/C19H26N2O2/c1-4-5-6-7-8-16-12-17(22)19(13-21(16)3)23-18-10-9-15(20)11-14(18)2/h9-13H,4-8,20H2,1-3H3/p+1
InChIKey	InChI	1.03	YALGUPBMXZEXMF-UHFFFAOYSA-O

Related Resource References

Resource Name	Reference
PubChem	73437603
ChEMBL	CHEMBL4172664

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.