4,4'-Hca-bis(napss)
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Basic information
- CAS
147646-62-6- Standard SMILES
O=C(CCCCCCC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12- InChIKey
NLOZMMZDCUSXRJ-UHFFFAOYSA-N- Molecular formula
- C28H28N2O16S4
- Average molar mass
- 776.8 g/mol
- Monoisotopic mass
- 776.0321675
Overview
structure in first source
Names & identifiers
- Preferred name
- 4,4'-Hca-bis(napss)
- IUPAC
- 4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)amino]-8-oxooctanoyl]amino]naphthalene-2,7-disulfonic acid
- English name
- 4,4'-(1,6-hexanediylbis(carbonylamino))bis(5-hydroxy-2,7-naphthalenedisulfonic acid)
- Molecular formula
- C28H28N2O16S4
- Molecular weight
- 776.79
Names & synonyms
4,4'-Hca-bis(napss)147646-62-6DTXSID201637674,4'-(1,6-Hexanediylbis(carbonylamino))bis(5-hydroxy-2,7-naphthalenedisulfonic acid)4,4'-[1,6-Hexanediylbis(carbonylamino)]bis(5-hydroxy-2,7-naphthalenedisulfonic acid)RefChem:911831DTXCID60862582,7-Naphthalenedisulfonic acid, 4,4'-((1,8-dioxo-1,8-octanediyl)diimino)bis(5-hydroxy-CHEMBL59914SCHEMBL141074294,4'-[(1,8-Dioxooctane-1,8-diyl)bis(azanediyl)]bis(5-hydroxynaphthalene-2,7-disulfonic acid)4-hydroxy-5-[[8-[(8-hydroxy-3,6-disulfo-1-naphthyl)amino]-8-oxo-octanoyl]amino]naphthalene-2,7-disulfonic acid
Show more names
2,7-Naphthalenedisulfonic acid, 4,4'-[(1,8-dioxo-1,8-octanediyl)diimino]bis[5-hydroxy- (9CI)
Properties
Computed structural propertiesFilling in
- XLogP
- 1.5
- Topological polar surface area
- 350 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 13
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,540
Physicochemical properties
- Density
- 1.771 · 1.771±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -0.076 · -0.076±0.40(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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