Basic information
- CAS
68845-14-7- Standard SMILES
CC1=Nc2ccccc2C1C=CC1=[N+](C)c2ccccc2C1(C)C.O=S(=O)([O-])O- InChIKey
BDJFQERXSWMBCA-UHFFFAOYSA-M- Molecular formula
- C22H24N2O4S
- Average molar mass
- 412.5 g/mol
- Monoisotopic mass
- 412.14567842
Names & identifiers
- Preferred name
- 3H-Indolium, 1,3,3-trimethyl-2-[2-(2-methyl-3H-indol-3-yl)ethenyl]-, sulfate (1:1)
- IUPAC
- hydrogen sulfate;1,3,3-trimethyl-2-[2-(2-methyl-3H-indol-3-yl)ethenyl]indol-1-ium
- English name
- 1,3,3-trimethyl-2-[2-(2-methyl-3H-indol-3-yl)vinyl]-3H-indolium hydrogen sulphate
- Molecular formula
- C22H24N2O4S
- Molecular weight
- 412.5
Names & synonyms
EINECS 272-451-3DTXSID308909963H-Indolium, 1,3,3-trimethyl-2-[2-(2-methyl-3H-indol-3-yl)ethenyl]-, sulfate (1:1)68845-14-73H-Indolium, 1,3,3-trimethyl-2-(2-(2-methyl-3H-indol-3-yl)ethenyl)-, sulfate (1:1)RefChem:95750DTXCID2010302441,3,3-trimethyl-2-[2-(2-methyl-3h-indol-3-yl)ethenyl]-3h-indolium hydrogen sulfateSCHEMBL29377399BDJFQERXSWMBCA-UHFFFAOYSA-M1,3,3-Trimethyl-2-(2-(2-methyl-3H-indol-3-yl)vinyl)-3H-indolium hydrogen sulphate1,3,3-Trimethyl-2-[2-(2-methyl-3H-indol-3-yl)ethen-1-yl]-3H-indol-1-ium hydrogen sulfate
Show more names
1,3,3-trimethyl-2-[2-(2-methyl-3H-indol-3-yl)vinyl]-3H-indolium hydrogen sulphate3H-Indolium, 1,3,3-trimethyl-2-(2-(2-methyl-3H-indol-3-yl)ethenyl)-, s ulfate (1:1)
Properties
Computed structural properties
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 671
Physicochemical properties
- EPA Substance Registry System
- 3 H-Indolium, · 3H-Indolium, 1,3,3-trimethyl-2-[2-(2-methyl-3H-indol-3-yl)ethenyl]-, sulfate (1:1) (68845-14-7)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Indolium, 1,3,3-trimethyl-2-[2-(2-methyl-3H-indol-3-yl)ethenyl]-, sulfate (1:1): INACTIVE
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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