Basic information
- CAS
72749-90-7- Standard SMILES
CC(C)CC(CCOS(=O)(=O)c1ccccc1)N=C1C=CC(=NC(CCOS(=O)(=O)c2ccccc2)CC(C)C)c2c1c([O-])c1ccccc1c2O.[Na+].[Na+]- InChIKey
YIVVMFQZAAXPRI-UHFFFAOYSA-M- Molecular formula
- C40H45N2Na2O8S2+
- Average molar mass
- 791.9 g/mol
- Monoisotopic mass
- 791.24127231
Names & identifiers
- Preferred name
- Disodium [(9,10-dihydro-9,10-dioxo-1,4-anthrylene)bis[imino[3-isopropylpropane-1,3-diyl]]]bis(benzenesulphonate)
- IUPAC
- disodium;1,4-bis[[1-(benzenesulfonyloxy)-5-methylhexan-3-yl]imino]-10-hydroxyanthracen-9-olate
Names & synonyms
Disodium ((9,10-dihydro-9,10-dioxo-1,4-anthrylene)bis(imino(3-isopropylpropane-1,3-diyl)))bis(benzenesulphonate)Disodium [(9,10-dihydro-9,10-dioxo-1,4-anthrylene)bis[imino[3-isopropylpropane-1,3-diyl]]]bis(benzenesulphonate)RefChem:589218276-822-0JTBFFQLFVOGXEX-UHFFFAOYSA-MYIVVMFQZAAXPRI-UHFFFAOYSA-MNS00120837
Database identifiers
- CAS
72749-90-7- PubChem CID
- 166300
Properties
Computed structural properties
- Topological polar surface area
- 172 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 16
- Heavy atoms
- 54
- Formal charge
- 1
- Complexity
- 1,440
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…