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Molecule
Ibutilide Fumarate
CAS: 122647-32-9 · C24H40N2O7S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122647-32-9
- Molecular Formula
- C24H40N2O7S
- Molecular Mass
- 500.66 g/mol
Identifiers
CAS Registry Number
122647-32-9
SMILES
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1.O=C(O)/C=C/C(=O)O
InChI Key
PAXBPNBQGZYWHP-WLHGVMLRSA-N
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+
Names and Synonyms
- Ibutilide Fumarate Synonym
- Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (2E)-2-butenedioate (2:1) Synonym
- Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (±)-, (E)-2-butenedioate (2:1) (salt) Synonym
- Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (2E)-2-butenedioate (2:1) (salt) Synonym
- U 70226E Synonym
- Ibutilide fumarate Synonym
- Corvert Synonym
- Methanesulfonamide, N-[4-[4-(ethylheptylamino)-1-hydroxybutyl]phenyl]-, (E)-2-butenedioate (2:1) (salt) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 500.66 g/mol | CAS Common Chemistry |
| 500.6580000000002 g/mol | RDKit | |
| 500.658 g/mol | RDKit | |
| 500.651 g/mol | chempirical lib | |
| 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 |
| 3.8758 | RDKit | |
| Molar Refractivity | 134.38690000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 500.2556226199998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 500.66 g/mol. Edit any field — others recompute live.
