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Cetalkonium Chloride-d7

CAT: 0572-TRC-C280502-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C280502-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1998128-85-0
Synonyms
N-Hexadecyl-N,N-dimethylbenzenemethanaminium Chloride-d7; Benzylhexadecyldimethylammonium Chloride-d7; Acetoquate CDAC-d7; Acinol-d7; Banicol-d7; Bicetonium-d7; Bonjela-d7; CDBAC-d7; Zettyn Chloride-d7;
Hazard Statement
Harmful if swallowed; UN number: UN3261; Packing Group: III
Purity
>95% (HPLC)
Smiles
C([N+](CCCCCCCCCCCCCCCC)(C)C)(C1=C(C(=C(C(=C1[2H])[2H])[2H])[2H])[2H])([2H])[2H].[Cl-]
Molecular Formula
C25 H39 D7 N . Cl
Molecular Weight
403.14
InChI
InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1/i17D,18D,19D,21D,22D,24D2;
Additionnal Information
IUPAC name: N,N-dimethyl-N-((phenyl-d5)methyl-d2)hexadecan-1-aminium chloride
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Cetalkonium Chloride-d7
CAS Number1998128-85-0
PubChem CID71314648
IUPAC Name[dideuterio-(2,3,4,5,6-pentadeuteriophenyl)methyl]-hexadecyl-dimethylazanium chloride
Molecular FormulaC25H46ClN
Molecular Weight403.1
Topological Polar Surface Area0
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count17
Heavy Atom Count27
Formal Charge0
Complexity291
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])[N+](C)(C)CCCCCCCCCCCCCCCC)[2H])[2H].[Cl-]
InChI
InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1/i17D,18D,19D,21D,22D,24D2;
InChIKey
SXPWTBGAZSPLHA-IULIFYPESA-M
Chemical Structure
2D Structure
2D structure of Cetalkonium Chloride-d7
CAS: 1998128-85-0
CID: 71314648
Formula: C25H46ClN
MW: 403.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight403.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count17
Exact Mass402.3758154
Monoisotopic Mass402.3758154
Topological Polar Surface Area0 Ų
Heavy Atom Count27
Formal Charge0
Complexity291
Isotope Atom Count7
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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