Basic information
- CAS
5400-93-1- Standard SMILES
c1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1- InChIKey
ZEBQXLTZNFGHKI-UHFFFAOYSA-N- Molecular formula
- C13H19N4+
- Average molar mass
- 231.32 g/mol
- Monoisotopic mass
- 231.16097162
Names & identifiers
- Preferred name
- 1-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride
- IUPAC
- 1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane
Names & synonyms
5400-93-1EINECS 226-445-2NSC 104081-Benzyl-3,5,7-triaza-1-azoniatricyclo(3.3.1.13,7)decane chloride1-BENZYL-3,5,7-TRIAZA-1-AZONIATRICYCLO[3.3.1.13,7]DECANE CHLORIDERefChem:227987226-445-2NSC10408NSC-10408NCI60_000098NCIStruc1_000118NCIStruc2_000314
Show more names
SCHEMBL7540392CHEMBL1472547DTXSID70863528ZEBQXLTZNFGHKI-UHFFFAOYSA-N1-benzyl-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decaneNCI10408CCG-37754NCGC00013106
Database identifiers
- CAS
5400-93-1- PubChem CID
- 407900
- DTXSID
DTXSID70863528- ChEMBL
CHEMBL1472547- EC Number
- 226-445-2
- Nikkaji
- J215.725J
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 9.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 1
- Complexity
- 257
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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