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Netobimin
CAS: 88255-01-0 | C14H20N4O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
88255-01-0
Molecular Formula:
C14H20N4O7S2
Molecular Mass:
420.47 g/mol
Names and Synonyms:
Netobimin
Ethanesulfonic acid, 2-[[[(methoxycarbonyl)amino][[2-nitro-5-(propylthio)phenyl]amino]methylene]amino]-
2-[[[(Methoxycarbonyl)amino][[2-nitro-5-(propylthio)phenyl]amino]methylene]amino]ethanesulfonic acid
Netobimin
Hapasil
Hapadex
Identifiers:
SMILES:
CCCSc1ccc([N+](=O)[O-])c(NC(=NCCS(=O)(=O)O)N=C(O)OC)c1
InChI:
InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19)
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 | 420.47 g/mol | CAS Common Chemistry |
| 420.46900000000005 g/mol | RDKit | |
| 420.0773409799999 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)NC(=NC1=CC(SCCC)=CC=C1N(=O)=O)NCCS(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H20N4O7S2/c1-3-7-26-10-4-5-12(18(20)21)11(9-10)16-13(17-14(19)25-2)15-6-8-27(22,23)24/h4-5,9H,3,6-8H2,1-2H3,(H,22,23,24)(H2,15,16,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=WCBVUETZRWGIJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Netobimin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 163.71999999999997 Ų | RDKit |
| LogP | 2.3130000000000006 | RDKit |
| Molar Refractivity | 103.52450000000005 | RDKit |
