| CAS Number | 68842-66-0 |
| Catalog Number | AG00FA5L(AGN-PC-0TTUJA) |
| Chemical Name | 1,3-BIS(2-HYDROXY-4-DIETHYLAMINO-PHENYL)-2-OXO-CYCLOBUTENYLIUM-4-OLAT |
| IUPAC Name | 3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one |
| InChI | InChI=1S/C24H28N2O4/c1-5-25(6-2)15-9-11-17(19(27)13-15)21-23(29)22(24(21)30)18-12-10-16(14-20(18)28)26(7-3)8-4/h9-14,27,29H,5-8H2,1-4H3 |
| InChI Key | ODWFNEITXILTAS-UHFFFAOYSA-N |
| MDL Number | MFCD00142492 |
| Molecular Formula | C24H28N2O4 |
| Molecular Weight | 408.4901 |
| SMILES | [O-][C+]1[C+](C2=CC=C(N(CC)CC)C=C2O)C([O-])=C1C3=CC=C(N(CC)CC)C=C3O |
| Synonyms | 2-(4-(Diethylamino)-2-hydroxyphenyl)-4-(4-(diethyliminio)-2-hydroxycyclohexa-2,5-dien-1-ylidene)-3-oxocyclobut-1-enolate,
68842-66-0,
AC1NF30A,
2-[2-Hydroxy-4-(diethylamino)phenyl]-3-oxo-4-[2-hydroxy-4-(diethyliminio)-2,5-cyclohexadienylidene]-1-cyclobutene-1-olate,
3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one,
CID4702037,
CID 4702037,
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| Complexity | 828 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 408.205g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 408.498g/mol |
| Monoisotopic Mass | 408.205g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 81.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.4 |
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Certificate of Analysis
Lot Number