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N-Octanoyl-N-Methylglucamine
CAS: 85316-98-9 | C15H31NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85316-98-9
Molecular Formula:
C15H31NO6
Molecular Mass:
321.41 g/mol
Names and Synonyms:
N-Octanoyl-N-Methylglucamine
D-Glucitol, 1-deoxy-1-[methyl(1-oxooctyl)amino]-
1-Deoxy-1-[methyl(1-oxooctyl)amino]-D-glucitol
MEGA 8
1-Deoxy-1-(N-methyloctanamido)-D-glucitol
N-Methyl-N-octanoylglucamine
N-Octanoyl-N-methyl-D-glucamine
Omega
N-Octanoyl-N-methylglucamine
Identifiers:
SMILES:
CCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI:
InChI=1S/C15H31NO6/c1-3-4-5-6-7-8-13(20)16(2)9-11(18)14(21)15(22)12(19)10-17/h11-12,14-15,17-19,21-22H,3-10H2,1-2H3/t11-,12+,14+,15+/m0/s1
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 | 321.41 g/mol | CAS Common Chemistry |
| 321.41400000000004 g/mol | RDKit | |
| 321.215137712 g/mol | RDKit | |
| Canonical SMILES | O=C(N(C)CC(O)C(O)C(O)C(O)CO)CCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C15H31NO6/c1-3-4-5-6-7-8-13(20)16(2)9-11(18)14(21)15(22)12(19)10-17/h11-12,14-15,17-19,21-22H,3-10H2,1-2H3/t11-,12+,14+,15+/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SBWGZAXBCCNRTM-CTHBEMJXSA-N | CAS Common Chemistry |
| Name | N-Octanoyl-N-methylglucamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 121.46000000000002 Ų | RDKit |
| LogP | -0.7587999999999995 | RDKit |
| Molar Refractivity | 82.12600000000003 | RDKit |
