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- ChemComp-16A: CETYL-TRIMETHYL-AMMONIUM -

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Basic information

EntryDatabase: PDB chemical components / ID: 16A
NameName: cetyl-trimethyl-ammonium

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Chemical information

Composition
Formula: C19H42N / Number of atoms: 62 / Formula weight: 284.543 / Formal charge: 1
Others

1kpg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 16A / Model coordinates PDB-ID: 1KPG
History
Create componentJan 4, 2002
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / CompTox / DrugBank / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / 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 10.04C(CCCC[N+](C)(C)C)CCCCCCCCCCC
CACTVS 3.341CCCCCCCCCCCCCCCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC[N+](C)(C)C

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SMILES CANONICAL

CACTVS 3.341CCCCCCCCCCCCCCCC[N+](C)(C)C
OpenEye OEToolkits 1.5.0CCCCCCCCCCCCCCCC[N+](C)(C)C

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InChI

InChI 1.03InChI=1S/C19H42N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)4/h5-19H2,1-4H3/q+1

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InChIKey

InChI 1.03RLGQACBPNDBWTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N,N,N-trimethylhexadecan-1-aminium
OpenEye OEToolkits 1.5.0hexadecyl-trimethyl-azanium

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