Basic information
- CAS
4845-30-1- Standard SMILES
C[N+](C)(C)CCCCCC[N+](C)(C)C.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1- InChIKey
XQILZJGDWBRFIU-UHFFFAOYSA-L- Molecular formula
- C24H38N4O4
- Average molar mass
- 446.6 g/mol
- Monoisotopic mass
- 446.28930571
Names & identifiers
- Preferred name
- Nicohexonium
- IUPAC
- bis(pyridine-3-carboxylate);trimethyl-[6-(trimethylazaniumyl)hexyl]azanium
- English name
- Hexonate
- Molecular formula
- C18H34N3O2+
- Molecular weight
- 324.49
Names & synonyms
HexonateNicohexoniumUNII-GV21SBM249HEXONATGV21SBM249Ammonium, hexamethylenebis(trimethyl-, dinicotinateHexamethylenebis(trimethylammonium nicotinate)HEXAMETHONIUM NIACINATEHEXAMETHONIUM NICOTINATEDTXSID401975291,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-, di-3-pyridinecarboxylate1,6-HEXANEDIAMINIUM, N1,N1,N1,N6,N6,N6-HEXAMETHYL-, 3-PYRIDINECARBOXYLATE (1:2)
Show more names
aldohexonateshexonatesRefChem:202282CHEBI:33760DTXCID501200201,6-Hexanediaminium, N,N,N,N',N',N'-hexamethyl-, di-3-pyridinecarboxylate (9CI)4845-30-1SCHEMBL29399622
Database identifiers
- CAS
4845-30-1- PubChem CID
- 199748
- DTXSID
DTXSID40197529- UNII
- GV21SBM249
Properties
Computed structural properties
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 229
Physicochemical properties
- FDA UNII
- 21 SBM249 · GV21SBM249
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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