3-((1,3-Dioxo-3-(3-((1-oxooctadecyl)amino)phenyl)propyl)amino)-4-methoxybenzenesulphonic acid
Basic information
- CAS
27982-29-2- Standard SMILES
CCCCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)CC(=O)Nc2cc(S(=O)(=O)O)ccc2OC)c1- InChIKey
WBRNAYOLDDFLPV-UHFFFAOYSA-N- Molecular formula
- C34H50N2O7S
- Average molar mass
- 630.8 g/mol
- Monoisotopic mass
- 630.33387311
Names & identifiers
- Preferred name
- 3-((1,3-Dioxo-3-(3-((1-oxooctadecyl)amino)phenyl)propyl)amino)-4-methoxybenzenesulphonic acid
- IUPAC
- 4-methoxy-3-[[3-[3-(octadecanoylamino)phenyl]-3-oxopropanoyl]amino]benzenesulfonic acid
- English name
- 3-[[1,3-dioxo-3-[3-[(1-oxooctadecyl)amino]phenyl]propyl]amino]-4-methoxybenzenesulphonic acid
- Molecular formula
- C34H50N2O7S
- Molecular weight
- 630.84
Names & synonyms
27982-29-23-((1,3-Dioxo-3-(3-((1-oxooctadecyl)amino)phenyl)propyl)amino)-4-methoxybenzenesulphonic acidEINECS 248-756-2DTXSID90182263WBRNAYOLDDFLPV-UHFFFAOYSA-N4-methoxy-3-[3-(3-octadecanamidophenyl)-3-oxopropanamido]benzene-1-sulfonic acidNS000283973-[[1,3-Dioxo-3-[3-[(1-oxooctadecyl)amino]phenyl]propyl]amino]-4-methoxybenzenesulfonic acid3-[[1,3-dioxo-3-[3-[(1-oxooctadecyl)amino]phenyl]propyl]amino]-4-methoxybenzenesulphonic acidBenzenesulfonic acid, 3-[[1,3-dioxo-3-[3-[(1-oxooctadecyl)amino]phenyl]propyl]amino]-4-methoxy-
Database identifiers
- CAS
27982-29-2- PubChem CID
- 119779
- DTXSID
DTXSID90182263- EC Number
- 248-756-2
- Nikkaji
- J250.623H
Properties
Computed structural properties
- XLogP
- 9.5
- Topological polar surface area
- 147 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 23
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 936
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Compound notes
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