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- ChemComp-BEQ: N-(CARBOXYMETHYL)-N,N-DIMETHYL-3-[(1-OXODODECYL)AMINO]-1-PROPANAM... -

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Basic information

EntryDatabase: PDB chemical components / ID: BEQ
NameName: N-(carboxymethyl)-N,N-dimethyl-3-[(1-oxododecyl)amino]-1-propanaminium inner salt
Synonyms: N-[3-(DODECANOYLAMINO)PROPYL]-N,N-DIMETHYLGLYCINATE; COCOAMIDOPROPYLBETAINE

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Chemical information

Composition
Formula: C19H38N2O3 / Number of atoms: 62 / Formula weight: 342.517 / Formal charge: 0
Others

1ybk

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: BEQ / Model coordinates PDB-ID: 1YBK
History
Create componentJan 12, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / ChEBI / ChEMBL / ChemicalBook / CompTox / PubChem / PubChem_TPharma / SureChEMBL / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

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

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC([O-])=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]

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InChI

InChI 1.03InChI=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)

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InChIKey

InChI 1.03MRUAUOIMASANKQ-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04{[3-(dodecanoylamino)propyl](dimethyl)ammonio}acetate
OpenEye OEToolkits 1.5.02-[3-(dodecanoylamino)propyl-dimethyl-azaniumyl]ethanoate

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PDB entries

Showing all 1 items

PDB-1ybk:
RHCC cocrystallized with CAPB

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