Chemical Components in the PDB

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BEQ : Summary

Code

BEQ

One-letter code

X

Molecule name

N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-1-PROPANAMINIUM INNER SALT

Synonyms

N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE
COCOAMIDOPROPYLBETAINE

Systematic names

ProgramVersionName
ACDLabs 10.04 {[3-(dodecanoylamino)propyl](dimethyl)ammonio}acetate
OpenEye OEToolkits 1.5.0 2-[3-(dodecanoylamino)propyl-dimethyl-azaniumyl]ethanoate

Formula

C19 H38 N2 O3

Formal charge

0

Molecular weight

342.517 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 [O-]C(=O)C[N+](CCCNC(=O)CCCCCCCCCCC)(C)C
SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O
SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]
Canonical SMILES CACTVS 3.341 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]

IUPAC InChI

InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-13-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)

IUPAC InChI key

MRUAUOIMASANKQ-UHFFFAOYSA-N
BEQ

wwPDB Information

Atom count

62 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-01-12

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned