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6′-[Ethyl(3-Methylbutyl)Amino]-3′-Methyl-2′-(Phenylamino)Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One
CAS: 70516-41-5 | C34H34N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
70516-41-5
Molecular Formula:
C34H34N2O3
Molecular Mass:
518.66 g/mol
Names and Synonyms:
6′-[Ethyl(3-Methylbutyl)Amino]-3′-Methyl-2′-(Phenylamino)Spiro[Isobenzofuran-1(3H),9′-[9H]Xanthen]-3-One
Spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one, 6′-[ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)-
6′-[Ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one
3-(N-Ethyl-N-isoamylamino)-6-methyl-7-anilinofluoran
6′-(N-Isoamyl-N-ethylamino)-3′-methyl-2′-phenylaminofluoran
3′-(N-Ethyl-N-isoamylamino)-6′-methyl-7′-(phenylamino)fluoran
3′-(N-Ethyl-N-isoamylamino)-6′-methyl-7′-anilinofluoran
S 205
S 205 (dye)
3-(N-Ethyl-N-isoamylamino)-6-methyl-7-phenylaminofluoran
3-(N-Isoamyl-N-ethylamino)-6-methyl-7-anilinofluoran
3-(N-Ethyl-N-isopentylamino)-6-methyl-7-anilinofluoran
3-(N-Isopentyl-N-ethylamino)-6-methyl-7-anilinofluoran
2-Anilino-3-methyl-6-(N-ethyl-N-isoamylamino)fluoran
S 205 Black
Yamada S 205
6-(N-Iso-amyl-N-ethylamino)-3-methyl-2-anilinofluoran
Wincon 205
2′-Anilino-6′-[ethyl(3-methylbutyl)amino]-3′-methylspiro[2-benzofuran-3,9′-xanthene]-1-one
Identifiers:
SMILES:
CCN(CCC(C)C)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21
InChI:
InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3
Key Properties
Melting Point
166-168 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 518.66 g/mol | CAS Common Chemistry |
| 518.6570000000002 g/mol | RDKit | |
| 518.256942948 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2(C3=CC=C(C=C3OC=4C=C(C(=CC42)NC=5C=CC=CC5)C)N(CC)CCC(C)C)C=6C=CC=CC16 | CAS Common Chemistry |
| InChI | InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HUSIBQLZEMMTCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 166-168 °C | CAS Common Chemistry |
| Name | 6′-[Ethyl(3-methylbutyl)amino]-3′-methyl-2′-(phenylamino)spiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 50.800000000000004 Ų | RDKit |
| LogP | 8.179020000000007 | RDKit |
| Molar Refractivity | 156.50119999999967 | RDKit |
