Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, carbonate (1:1)
Basic information
- CAS
26694-70-2- Standard SMILES
CCNc1cc2oc3cc(=[NH+]CC)c(C)cc-3c(-c3ccccc3C(=O)OC)c2cc1C.O=C([O-])O- InChIKey
RJMBBFAGHQHEFM-UHFFFAOYSA-M- Molecular formula
- C27H29N2O3.CHO3
- Average molar mass
- 490.5 g/mol
- Monoisotopic mass
- 490.21038668
Names & identifiers
- Preferred name
- Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, carbonate (1:1)
- IUPAC
- ethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium;hydrogen carbonate
- English name
- 3,6-bis(ethylamino)-9-[o-(methoxycarbonyl)phenyl]-2,7-dimethylxanthylium hydrogen carbonate
- Molecular formula
- C28H30N2O6
- Molecular weight
- 490.56
Names & synonyms
26694-70-2EINECS 247-908-5Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, carbonate (1:1)DTXSID3067237Xanthylium, 3,6-bis(ethylamino)-9-(2-(methoxycarbonyl)phenyl)-2,7-dimethyl-, carbonate (1:1)RefChem:902278DTXCID2037552RJMBBFAGHQHEFM-UHFFFAOYSA-M3,6-Bis(ethylamino)-9-(o-(methoxycarbonyl)phenyl)-2,7-dimethylxanthylium hydrogen carbonate3,6-Bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethylxanthen-10-ium hydrogen carbonateethyl-[6-(ethylamino)-9-(2-methoxycarbonylphenyl)-2,7-dimethylxanthen-3-ylidene]azanium3,6-bis(ethylamino)-9-[o-(methoxycarbonyl)phenyl]-2,7-dimethylxanthylium hydrogen carbonate
Database identifiers
- CAS
26694-70-2- PubChem CID
- 65208
- DTXSID
DTXSID3067237- EC Number
- 247-908-5
Properties
Computed structural properties
- Topological polar surface area
- 122 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 832
Physicochemical properties
- EPA Substance Registry System
- 3 · Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, carbonate (1:1) (26694-70-2)
- 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.
Hazard information
Regulatory InformationChemical: Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, carbonate (1:1)
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationXanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dimethyl-, carbonate (1:1): ACTIVE
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Compound notes
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