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Molecule
Methanone, (5-Amino-2-Butyl-3-Benzofuranyl)[4-[3-(Dibutylamino)Propoxy]Phenyl]-, Ethanedioate (1:2)
CAS: 500791-70-8 · C32H44N2O7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 500791-70-8
- Molecular Formula
- C32H44N2O7
- Molecular Mass
- 568.71 g/mol
Identifiers
CAS Registry Number
500791-70-8
SMILES
CCCCc1oc2ccc(N)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.O=C(O)C(=O)O
InChI Key
VJVFIQVIPOMHOP-UHFFFAOYSA-N
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)
Names and Synonyms
- Methanone, (5-Amino-2-Butyl-3-Benzofuranyl)[4-[3-(Dibutylamino)Propoxy]Phenyl]-, Ethanedioate (1:2) Systematic Name
- Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 568.71 g/mol | CAS Common Chemistry |
| 568.7110000000006 g/mol | RDKit | |
| 568.711 g/mol | RDKit | |
| 569.719 g/mol | chempirical lib | |
| 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 |
| 143.3 Ų | RDKit | |
| 139.16 Ų | chempirical lib | |
| LogP | 6.4153000000000056 | RDKit |
| 6.4153 | RDKit | |
| 6.27 | chempirical lib | |
| Molar Refractivity | 160.7524999999997 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4688 | RDKit |
| 0.5 | chempirical lib | |
| Exact Mass | 568.3148517479999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 568.71 g/mol. Edit any field — others recompute live.
