Basic information
- CAS
100700-27-4- Standard SMILES
O=C(O)CCC[NH+](CCCl)CCCl.O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)[O-])c([N+](=O)[O-])c1- InChIKey
RTUWHVZDCCZSAZ-UHFFFAOYSA-N- Molecular formula
- C14H18Cl2N4O11S
- Average molar mass
- 521.3 g/mol
- Monoisotopic mass
- 520.006984
Names & identifiers
- Preferred name
- Butyric acid, 4-(bis(2-chloroethyl)amino)-, 2,4,6-trinitrobenzenesulfonate
- IUPAC
- 3-carboxypropyl-bis(2-chloroethyl)azanium;2,4,6-trinitrobenzenesulfonate
- English name
- 4-(Bis(2-chloroethyl)amino)butyric acid 2,4,6-trinitrobenzenesulfonate
- Molecular weight
- 0
Names & synonyms
100700-27-4BUTYRIC ACID, 4-(BIS(2-CHLOROETHYL)AMINO)-, 2,4,6-TRINITROBENZENESULFONATE4-(Bis(2-chloroethyl)amino)butyric acid picrylsulfonateDTXSID201434684-(Bis(2-chloroethyl)amino)butyric acid 2,4,6-trinitrobenzenesulfonateRefChem:331304DTXCID80659593-carboxypropyl-bis(2-chloroethyl)azanium; 2,4,6-trinitrobenzenesulfonate3-carboxypropyl-bis(2-chloroethyl)azanium;2,4,6-trinitrobenzenesulfonate3-Carboxy-N,N-bis(2-chloroethyl)propan-1-aminium 2,4,6-trinitrobenzene-1-sulfonateBis(2-chloroethyl)-(4-hydroxy-4-oxobutyl)azanium
Database identifiers
- CAS
100700-27-4- PubChem CID
- 57973
- DTXSID
DTXSID20143468
Properties
Computed structural properties
- Topological polar surface area
- 245 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 595
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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