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Otilonium Bromide
CAS: 26095-59-0 | C29H43BrN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26095-59-0
Molecular Formula:
C29H43BrN2O4
Molecular Mass:
563.58 g/mol
Names and Synonyms:
Otilonium Bromide
Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide (1:1)
Ammonium, diethyl(2-hydroxyethyl)methyl-, bromide, p-[o-(octyloxy)benzamido]benzoate
Ethanaminium, N,N-diethyl-N-methyl-2-[[4-[[2-(octyloxy)benzoyl]amino]benzoyl]oxy]-, bromide
Benzoic acid, p-[o-(octyloxy)benzamido]-, ester with diethyl(2-hydroxyethyl)methylammonium bromide
Otilonium bromide
Spasmomen
Octylonium bromide
SP 63
Identifiers:
SMILES:
Br.CCCCCCCCOc1ccccc1C(=O)N=C1C=CC(=C([O-])OCC[N+](C)(CC)CC)C=C1
InChI:
InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H
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 | 563.58 g/mol | CAS Common Chemistry |
| 563.5770000000002 g/mol | RDKit | |
| 562.2406199559999 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OCC[N+](C)(CC)CC)C1=CC=C(C=C1)NC(=O)C=2C=CC=CC2OCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C29H42N2O4.BrH/c1-5-8-9-10-11-14-22-34-27-16-13-12-15-26(27)28(32)30-25-19-17-24(18-20-25)29(33)35-23-21-31(4,6-2)7-3;/h12-13,15-20H,5-11,14,21-23H2,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VWZPIJGXYWHBOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Otilonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 70.95 Ų | RDKit |
| LogP | 5.785900000000006 | RDKit |
| Molar Refractivity | 150.7918999999998 | RDKit |
