Basic information
- CAS
1332530-96-7- Standard SMILES
O=C(O)C(=O)O.O=S(=O)(CCNCc1cccnc1)N1CCCCCC1- InChIKey
RDLLUNSXJNLNPF-UHFFFAOYSA-N- Molecular formula
- C16H25N3O6S
- Average molar mass
- 387.5 g/mol
- Monoisotopic mass
- 387.1464067
Names & identifiers
- Preferred name
- [2-(Azepan-1-ylsulfonyl)ethyl](pyridin-3-ylmethyl)amine oxalate
- IUPAC
- 2-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
- English name
- [2-(Azepan-1-ylsulfonyl)ethyl](pyridin-3-ylmethyl) amine oxalate
- Molecular formula
- C16H25N3O6S
- Molecular weight
- 387.45
Names & synonyms
1332530-96-7[2-(Azepan-1-ylsulfonyl)ethyl](pyridin-3-ylmethyl)amine oxalate2-(Azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethan-1-amine oxalate2-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid3-Pyridinemethanamine, N-[2-[(hexahydro-1H-azepin-1-yl)sulfonyl]ethyl]-, ethanedioate (1:1)[2-(Azepan-1-ylsulfonyl)ethyl](pyridin-3-ylmethyl) amine oxalate
Database identifiers
- CAS
1332530-96-7- PubChem CID
- 56773449
Properties
Computed structural properties
- Topological polar surface area
- 145 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 431
Physicochemical properties
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Chemistry & industry
Suppliers1 total
MATRIX[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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