Back to Search
Molecule
2(1H)-Isoquinolinepropanoic Acid, 1-[(3,4-Dimethoxyphenyl)Methyl]-3,4-Dihydro-6,7-Dimethoxy-, 2,2′-(1,5-Pentanediyl) Ester, Ethanedioate (1:2)
CAS: 64228-78-0 · C53H68N2O16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64228-78-0
- Molecular Formula
- C53H68N2O16
- Molecular Mass
- 989.13 g/mol
Identifiers
CAS Registry Number
64228-78-0
SMILES
COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CCC(=O)OCCCCCOC(=O)CCN2CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC.O=C(O)C(=O)O
InChI Key
CTRHJROIKMLEGA-UHFFFAOYSA-N
InChI
InChI=1S/C51H66N2O12.C2H2O4/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4;3-1(4)2(5)6/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3;(H,3,4)(H,5,6)
Names and Synonyms
- 2(1H)-Isoquinolinepropanoic Acid, 1-[(3,4-Dimethoxyphenyl)Methyl]-3,4-Dihydro-6,7-Dimethoxy-, 2,2′-(1,5-Pentanediyl) Ester, Ethanedioate (1:2) Systematic Name
- 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2) Synonym
- 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 1,5-pentanediyl ester, ethanedioate (1:2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 989.13 g/mol | CAS Common Chemistry |
| 989.1250000000002 g/mol | RDKit | |
| 989.125 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.O=C(OCCCCCOC(=O)CCN1CCC2=CC(OC)=C(OC)C=C2C1CC3=CC=C(OC)C(OC)=C3)CCN4CCC5=CC(OC)=C(OC)C=C5C4CC6=CC=C(OC)C(OC)=C6 | CAS Common Chemistry |
| InChI | InChI=1S/C51H66N2O12.C2H2O4/c1-56-42-14-12-34(28-44(42)58-3)26-40-38-32-48(62-7)46(60-5)30-36(38)16-20-52(40)22-18-50(54)64-24-10-9-11-25-65-51(55)19-23-53-21-17-37-31-47(61-6)49(63-8)33-39(37)41(53)27-35-13-15-43(57-2)45(29-35)59-4;3-1(4)2(5)6/h12-15,28-33,40-41H,9-11,16-27H2,1-8H3;(H,3,4)(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=CTRHJROIKMLEGA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2(1H)-Isoquinolinepropanoic acid, 1-[(3,4-dimethoxyphenyl)methyl]-3,4-dihydro-6,7-dimethoxy-, 2,2′-(1,5-pentanediyl) ester, ethanedioate (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 71 | RDKit |
| Hydrogen Bond Acceptors | 16 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 24 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 207.51999999999998 Ų | RDKit |
| 207.52 Ų | RDKit | |
| 207.06 Ų | chempirical lib | |
| LogP | 6.931900000000008 | RDKit |
| 6.9319 | RDKit | |
| Molar Refractivity | 261.90259999999927 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4717 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 988.4568840960002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 989.13 g/mol. Edit any field — others recompute live.
