Chemical Components in the PDB

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BTL : Summary

Code

BTL

One-letter code

X

Molecule name

BETAINE ALDEHYDE

Synonyms

[FORMYLMETHYL]TRIMETHYL-AMMONIUM
N,N,N-TRIMETHYL AMMONIUM ACETALDEHYDE

Systematic names

ProgramVersionName
ACDLabs 10.04 N,N,N-trimethyl-2-oxoethanaminium
OpenEye OEToolkits 1.5.0 trimethyl-(2-oxoethyl)azanium

Formula

C5 H12 N O

Formal charge

1

Molecular weight

102.155 Da

SMILES

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

IUPAC InChI

InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1

IUPAC InChI key

SXKNCCSPZDCRFD-UHFFFAOYSA-N
BTL

wwPDB Information

Atom count

19 (7 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-30

Last modified at

2020-05-26

Status

Released

Obsoleted

Not Assigned