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Methanone, (5-Amino-2-Butyl-3-Benzofuranyl)[4-[3-(Dibutylamino)Propoxy]Phenyl]-, Ethanedioate (1:2)
CAS: 500791-70-8 | C32H44N2O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
500791-70-8
Molecular Formula:
C32H44N2O7
Molecular Mass:
568.71 g/mol
Names and Synonyms:
Methanone, (5-Amino-2-Butyl-3-Benzofuranyl)[4-[3-(Dibutylamino)Propoxy]Phenyl]-, Ethanedioate (1:2)
Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2)
Identifiers:
SMILES:
CCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.O=C(O)C(=O)O
InChI:
InChI=1S/C30H42N2O3.C2H2O4/c1-4-7-11-28-29(26-22-24(31)14-17-27(26)35-28)30(33)23-12-15-25(16-13-23)34-21-10-20-32(18-8-5-2)19-9-6-3;3-1(4)2(5)6/h12-17,22H,4-11,18-21,31H2,1-3H3;(H,3,4)(H,5,6)
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 | 568.71 g/mol | CAS Common Chemistry |
| 568.7110000000006 g/mol | RDKit | |
| 568.3148517479999 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.O=C(C1=CC=C(OCCCN(CCCC)CCCC)C=C1)C=2C=3C=C(N)C=CC3OC2CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C30H42N2O3.C2H2O4/c1-4-7-11-28-29(26-22-24(31)14-17-27(26)35-28)30(33)23-12-15-25(16-13-23)34-21-10-20-32(18-8-5-2)19-9-6-3;3-1(4)2(5)6/h12-17,22H,4-11,18-21,31H2,1-3H3;(H,3,4)(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=VJVFIQVIPOMHOP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 143.29999999999998 Ų | RDKit |
| LogP | 6.4153000000000056 | RDKit |
| Molar Refractivity | 160.7524999999997 | RDKit |
