1-(cis-3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride - ≥97% , CAS No.51229-78-8

CAS: 51229-78-8 Cat. No.: C121718 Molecular Weight: 251.16 EC Number: 426-020-3 PubChem CID: 6435993

GRADE & PURITY ≥97%

Synonyms

Dowicil 100[1-(3-chloroallyl)-3,7-triazo-1-azoniaadamantane chloride] | DTXCID8015748 | EC 426-020-3 | 3,5,7-Triaza-1-azoniatricyclo(3.3.1.13,7)decane, 1-((2Z)-3-chloro-2-propenyl)-, chloride | Chloroallyl methenamine chloride | DTXCID4022494 | 1-[(2Z)-3-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Dowicil 100[1-(3-chloroallyl)-3, 7-triazo-1-azoniaadamantane chloride] | DTXCID8015748 | EC 426-020-3 | 3, 5, 7-Triaza-1-azoniatricyclo(3.3.1.13, 7)decane, 1-((2Z)-3-chloro-2-propenyl)-, chloride | Chloroallyl methenamine chloride | DTXCID4022494 | 1-[(2Z)-3-

Specifications & Purity

≥97%

Biochemical and Physiological Mechanisms

1-(cis-3-Chloroallyl)-3, 5, 7-triaza-1-azoniaadamantane chloride, also known as quaternium-15, is used as a preservative in some cosmetics and other industrial products.It releases formaldehyde therefore, repeated use products containing quaternium-15 may c

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1N2CN3CN1C[N+](C2)(C3)CC=CCl.[Cl-]
• IUPAC Name: 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride
• InChIKey: UKHVLWKBNNSRRR-ODZAUARKSA-M
• INCHI: 1S/C9H16ClN4.ClH/c10-2-1-3-14-7-11-4-12(8-14)6-13(5-11)9-14;/h1-2H,3-9H2;1H/q+1;/p-1/b2-1-
• Isomeric SMILES: C1N2CN3CN1C[N+](C2)(C3)C/C=C\Cl.[Cl-]
• WGK Germany: 3
• Alternate CAS: 4080-31-3
• PubChem CID: 6435993
• Molecular Weight: 251.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazinanes
      • Subclass 1,3,5-triazinanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazinanes
• Subclass: 1,3,5-triazinanes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3,5-triazinanes
• Alternative Parents: Tetraalkylammonium salts Vinyl chlorides Chloroalkenes Azacyclic compounds Aminals Organopnictogen compounds Organochlorides Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: 1,3,5-triazinane - Tetraalkylammonium salt - Aminal - Vinyl chloride - Azacycle - Vinyl halide - Chloroalkene - Haloalkene - Organic nitrogen compound - Organic salt - Organic chloride salt - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Organopnictogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,3,5-triazinanes. These are triazinanes having three nitrogen ring atoms at the 1-, 3-, and 5- positions.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic；heat sensitive
• Molecular Weight: 251.150 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 250.075 Da
• Monoisotopic Mass: 250.075 Da
• Topological Polar Surface Area: 9.700 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 224.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 2

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