Chemical Components in the PDB

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DME : Summary

Code

DME

One-letter code

X

Molecule name

DECAMETHONIUM ION

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N,N,N',N',N'-hexamethyldecane-1,10-diaminium
OpenEye OEToolkits 1.5.0 trimethyl-(10-trimethylazaniumyldecyl)azanium

Formula

C16 H38 N2

Formal charge

2

Molecular weight

258.486 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(CCCC[N+](C)(C)C)CCCCC[N+](C)(C)C
SMILES CACTVS 3.341 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Canonical SMILES CACTVS 3.341 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C

IUPAC InChI

InChI=1S/C16H38N2/c1-17(2,3)15-13-11-9-7-8-10-12-14-16-18(4,5)6/h7-16H2,1-6H3/q+2

IUPAC InChI key

MTCUAOILFDZKCO-UHFFFAOYSA-N
DME

wwPDB Information

Atom count

56 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAI

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned