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Iminoctadine
CAS: 13516-27-3 | C18H41N7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13516-27-3
Molecular Formula:
C18H41N7
Molecular Mass:
355.57 g/mol
Names and Synonyms:
Iminoctadine
Guanidine, N,N′′′-(iminodi-8,1-octanediyl)bis-
Guanidine, 1,1′-[iminobis(octamethylene)]di-
N,N′′′-(Iminodi-8,1-octanediyl)bis[guanidine]
Bis(8-guanidinooctyl)amine
1,17-Diguanidino-9-azaheptadecane
Iminoctadine
1,1′-Iminobis(octamethylene)diguanidine
Identifiers:
SMILES:
N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N
InChI:
InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25)
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 | 355.57 g/mol | CAS Common Chemistry |
| 355.57500000000005 g/mol | RDKit | |
| 355.3423443120001 g/mol | RDKit | |
| Canonical SMILES | N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N | CAS Common Chemistry |
| InChI | InChI=1S/C18H41N7/c19-17(20)24-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18(21)22/h23H,1-16H2,(H4,19,20,24)(H4,21,22,25) | CAS Common Chemistry |
| InChI Key | InChIKey=RONFGUROBZGJKP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iminoctadine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 135.83 Ų | RDKit |
| LogP | 2.22334 | RDKit |
| Molar Refractivity | 108.10730000000005 | RDKit |
