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Ibutilide Fumarate
CAS: 122647-32-9 | C24H40N2O7S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122647-32-9
Molecular Formula:
C24H40N2O7S
Molecular Mass:
500.66 g/mol
Names and Synonyms:
Ibutilide Fumarate
Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (2E)-2-butenedioate (2:1)
Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (±)-, (E)-2-butenedioate (2:1) (salt)
Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (2E)-2-butenedioate (2:1) (salt)
U 70226E
Ibutilide fumarate
Corvert
Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (E)-2-butenedioate (2:1) (salt)
Identifiers:
SMILES:
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O
InChI:
InChI=1S/C20H36N2O3S.C4H4O4/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
Key Properties
Melting Point
117-119 °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 | 500.66 g/mol | CAS Common Chemistry |
| 500.6580000000002 g/mol | RDKit | |
| 500.2556226199998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC(=O)O.O=S(=O)(NC1=CC=C(C=C1)C(O)CCCN(CC)CCCCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H36N2O3S.C4H4O4/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25;5-3(6)1-2-4(7)8/h12-15,20-21,23H,4-11,16-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+ | CAS Common Chemistry |
| InChI Key | InChIKey=PAXBPNBQGZYWHP-WLHGVMLRSA-N | CAS Common Chemistry |
| Melting Point | 117-119 °C | CAS Common Chemistry |
| Name | Ibutilide fumarate | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 144.24 Ų | RDKit |
| LogP | 3.8758000000000017 | RDKit |
| Molar Refractivity | 134.38690000000008 | RDKit |
