Decamethylene-1,10-bistrachelanthanium dibromide
Basic information
- CAS
58576-40-2- Standard SMILES
CC(C)C(O)(C(=O)OCC1CC[N+]2(CCCCCCCCCC[N+]34CCCC3C(COC(=O)C(O)(C(C)C)C(C)O)CC4)CCCC12)C(C)O.[Br-].[Br-]- InChIKey
TWMHRZVXNZSCPN-UHFFFAOYSA-L- Molecular formula
- C40H74Br2N2O8
- Average molar mass
- 870.8 g/mol
- Monoisotopic mass
- 868.38119
Names & identifiers
- Preferred name
- Decamethylene-1,10-bistrachelanthanium dibromide
- IUPAC
- [4-[10-[1-[[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxymethyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-4-yl]decyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate dibromide
Names & synonyms
Decamethylene-1,10-bistrachelanthanium dibromide58576-40-2RefChem:1083007Viridiflorinium, 4,4'-decamethylenebis-, dibromideTrachelanthaminium, 1,10-decamethylenebis-, dibromide1H-Pyrrolizinium, 4,4'-(1,10-decamethylene)bis(hexahydro-1-hydroxymethyl-, dibromide, bis(2,3-dihydroxy-2-isopropylbutyrate), (1R-(1-alpha(2S*,3R*),3a-alpha))-1H-Pyrrolizinium, 4,4'-(1,10-decamethylene)bis(hexahydro-1-hydroxymethyl-, dibromide, bis(2,3-dihydroxy-2-isopropylbutyrate), (1R-(1-alpha(2S*,3S*),7a-alpha))-DTXSID2097413362960-81-04,4'-(Decane-1,10-diyl)bis[1-({[2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoyl]oxy}methyl)hexahydro-1H-pyrrolizin-4-ium] dibromide
Database identifiers
- CAS
58576-40-2、62960-81-0- PubChem CID
- 3041817
- DTXSID
DTXSID20974133
Properties
Computed structural properties
- Topological polar surface area
- 134 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 23
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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