2-(2-{4-[(2-Chloroethyl)(methyl)amino]phenyl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium methyl sulfate
Basic information
- CAS
85204-55-3- Standard SMILES
CN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1.COS(=O)(=O)[O-]- InChIKey
BRCNZYZVEHXRLP-UHFFFAOYSA-M- Molecular formula
- C23H29ClN2O4S
- Average molar mass
- 465 g/mol
- Monoisotopic mass
- 464.1536563
Names & identifiers
- Preferred name
- 2-(2-{4-[(2-Chloroethyl)(methyl)amino]phenyl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium methyl sulfate
- IUPAC
- N-(2-chloroethyl)-N-methyl-4-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline;methyl sulfate
Names & synonyms
DTXSID9010056802-(2-{4-[(2-Chloroethyl)(methyl)amino]phenyl}ethen-1-yl)-1,3,3-trimethyl-3H-indol-1-ium methyl sulfate2-(2-{4-[(2-Chloroethyl)(methyl)amino]phenyl}ethenyl)-1,3,3-trimethyl-3H-indol-1-ium methyl sulfate
Database identifiers
- CAS
85204-55-3- PubChem CID
- 57354541
- DTXSID
DTXSID901005680
Properties
Computed structural properties
- Topological polar surface area
- 81.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 605
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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