3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate (1:1)
Basic information
- CAS
72208-20-9- Standard SMILES
CCN(CCC#N)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(C)c1.O=P([O-])(O)O- InChIKey
WIUVJBSMLKSOOV-UHFFFAOYSA-M- Molecular formula
- C25H30N3.H2O4P
- Average molar mass
- 469.5 g/mol
- Monoisotopic mass
- 469.21304351
Names & identifiers
- Preferred name
- 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate (1:1)
- IUPAC
- dihydrogen phosphate;3-[N-ethyl-3-methyl-4-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]anilino]propanenitrile
Names & synonyms
72208-20-9EINECS 276-470-8DTXSID30725332-(4-((2-Cyanoethyl)ethylamino)-2-methylstyryl)-1,3,3-trimethyl-3H-indolium dihydrogen phosphate3H-Indolium, 2-(2-(4-((2-cyanoethyl)ethylamino)-2-methylphenyl)ethenyl)-1,3,3-trimethyl-, phosphate (1:1)2-(4-((2-Cyanoethyl)ethylamino)-2-methylstyryl)-1,3,3-trimethyl-3H-indolium, dihydrogen phosphate3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate (1:1)RefChem:95784DTXCID30472613H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate2-(2-(4-((2-Cyanoethyl)ethylamino)-o-tolyl)vinyl)-1,3,3-trimethyl-3H-indolium dihydrogen phosphate2-(2-{4-[(2-Cyanoethyl)(ethyl)amino]-2-methylphenyl}ethen-1-yl)-1,3,3-trimethyl-3H-indol-1-ium dihydrogen phosphate
Database identifiers
- CAS
72208-20-9- PubChem CID
- 44145482
- EC Number
- 276-470-8
Properties
Computed structural properties
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 700
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 10% (1 of 10) of reports.
Danger
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P264+P265, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate(1:1)
REACH registered substance: 2-[2-[4-[(2-cyanoethyl)ethylamino]-o-tolyl]vinyl]-1,3,3-trimethyl-3H-indolium dihydrogen phosphate (EC: 276-470-8)
Hazard Classes and CategoriesAcute Tox. 4 (20%)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3H-Indolium, 2-[2-[4-[(2-cyanoethyl)ethylamino]-2-methylphenyl]ethenyl]-1,3,3-trimethyl-, phosphate (1:1): ACTIVE
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Compound notes
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