Basic information
- CAS
2589-61-9- Standard SMILES
CCCCCCCCCCCCCCCCCCN(C)c1cc(S(=O)(=O)O)ccc1NC(=O)c1ccc2c(c1O)CCCC2- InChIKey
YCETZYXKHCVZDL-UHFFFAOYSA-N- Molecular formula
- C36H56N2O5S
- Average molar mass
- 628.9 g/mol
- Monoisotopic mass
- 628.39099406
Names & identifiers
- Preferred name
- 4-(Methyloctadecylamino)-3-((5,6,7,8-tetrahydro-1-hydroxy-2-naphthyl)carbamoyl)benzenesulphonic acid
- IUPAC
- 4-[(1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)amino]-3-[methyl(octadecyl)amino]benzenesulfonic acid
Names & synonyms
2589-61-9DTXSID00948796YCETZYXKHCVZDL-UHFFFAOYSA-NEINECS 219-977-14-(Methyloctadecylamino)-3-((5,6,7,8-tetrahydro-1-hydroxy-2-naphthyl)carbamoyl)benzenesulphonic acidBenzenesulfonic acid, 4-(methyloctadecylamino)-3-(5,6,7,8-tetrahydro-1-hydroxy-2-naphthamido)-1-Hydroxy-N-{2-[methyl(octadecyl)amino]-4-sulfophenyl}-5,6,7,8-tetrahydronaphthalene-2-carboximidic acidBenzenesulfonic acid, 4-(methyloctadecylamino)-3-(((5,6,7,8-tetrahydro-1-hydroxy-2-naphthalenyl)carbonyl)amino)-
Database identifiers
- CAS
2589-61-9- PubChem CID
- 75764
- DTXSID
DTXSID00948796- EC Number
- 219-977-1
Properties
Computed structural properties
- XLogP
- 12
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 21
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 893
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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