Back to Search
Molecule
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
Identifiers
CAS Registry Number
13516-27-3
SMILES
N=C(N)NCCCCCCCCNCCCCCCCCNC(=N)N
InChI Key
RONFGUROBZGJKP-UHFFFAOYSA-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)
Names and Synonyms
- Iminoctadine Synonym
- Guanidine, N,N′′′-(iminodi-8,1-octanediyl)bis- Synonym
- Guanidine, 1,1′-[iminobis(octamethylene)]di- Synonym
- N,N′′′-(Iminodi-8,1-octanediyl)bis[guanidine] Synonym
- Bis(8-guanidinooctyl)amine Synonym
- 1,17-Diguanidino-9-azaheptadecane Synonym
- Iminoctadine Synonym
- 1,1′-Iminobis(octamethylene)diguanidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 355.57 g/mol | CAS Common Chemistry |
| 355.57500000000005 g/mol | RDKit | |
| 355.575 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 |
| 2.2233 | RDKit | |
| Molar Refractivity | 108.10730000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 355.3423443120001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 355.57 g/mol. Edit any field — others recompute live.
