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Molecule
Succinylcholine Chloride Dihydrate
CAS: 6101-15-1 · C14H34Cl2N2O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6101-15-1
- Molecular Formula
- C14H34Cl2N2O6
- Molecular Mass
- 397.34 g/mol
Identifiers
CAS Registry Number
6101-15-1
SMILES
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.O.O.[Cl-].[Cl-]
InChI Key
FFSBEIRFVXGRPR-UHFFFAOYSA-L
InChI
InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2
Names and Synonyms
- Succinylcholine Chloride Dihydrate Common Name
- Ethanaminium, 2,2′-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis[N,N,N-trimethyl-, chloride, hydrate (1:2:2) Synonym
- Choline, chloride, succinate (2:1), dihydrate Synonym
- Ethanaminium, 2,2′-[(1,4-dioxo-1,4-butanediyl)bis(oxy)]bis[N,N,N-trimethyl-, dichloride, dihydrate Synonym
- Bis[2-(dimethylamino)ethyl] succinate bismethochloride dihydrate Synonym
- Choline succinate dichloride dihydrate Synonym
- Succinic acid bis(2-dimethylaminoethyl) ester, dimethochloride, dihydrate Synonym
- Succinylcholine chloride dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 397.34 g/mol | CAS Common Chemistry |
| 397.34000000000003 g/mol | RDKit | |
| 397.334 g/mol | chempirical lib | |
| Density | 1.31 g/cm³ | CAS Common Chemistry |
| 1.31 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | [Cl-].O=C(OCC[N+](C)(C)C)CCC(=O)OCC[N+](C)(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C14H30N2O4.2ClH.2H2O/c1-15(2,3)9-11-19-13(17)7-8-14(18)20-12-10-16(4,5)6;;;;/h7-12H2,1-6H3;2*1H;2*1H2/q+2;;;;/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=FFSBEIRFVXGRPR-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | Succinylcholine chloride dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 115.60000000000001 Ų | RDKit |
| 115.6 Ų | RDKit | |
| LogP | -7.3760000000000066 | RDKit |
| -7.376 | RDKit | |
| Molar Refractivity | 84.17840000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 396.17939216799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 397.34 g/mol; density = 1.310 g/mL. Edit any field — others recompute live.
