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1S5 : Summary

Code

1S5

One-letter code

X

Molecule name

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

Systematic names

ProgramVersionName
ACDLabs 12.01 5-(4-amino-2-methylphenoxy)-2-hexyl-4-hydroxy-1-methylpyridinium
OpenEye OEToolkits 1.7.6 5-(4-azanyl-2-methyl-phenoxy)-2-hexyl-1-methyl-pyridin-4-one

Formula

C19 H26 N2 O2

Formal charge

0

Molecular weight

314.422 Da

SMILES

TypeProgramVersionDescriptor
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

IUPAC InChI

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

IUPAC InChI key

YALGUPBMXZEXMF-UHFFFAOYSA-O
1S5

wwPDB Information

Atom count

49 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-04-30

Last modified at

2014-04-04

Status

Released

Obsoleted

Not Assigned