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Guanidine, N,N′′′-1,6-Hexanediylbis[N′-Cyano-, Polymer With 1,6-Hexanediamine, Hydrochloride
CAS: 27083-27-8 | C16H35ClN10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27083-27-8
Molecular Formula:
C16H35ClN10
Molecular Mass:
402.98 g/mol
Names and Synonyms:
Guanidine, N,N′′′-1,6-Hexanediylbis[N′-Cyano-, Polymer With 1,6-Hexanediamine, Hydrochloride
Guanidine, N,N′′′-1,6-hexanediylbis[N′-cyano-, polymer with 1,6-hexanediamine, hydrochloride
1,6-Hexanediamine, polymer with N,N′′′-1,6-hexanediylbis[N′-cyanoguanidine], hydrochloride
Identifiers:
SMILES:
Cl.N#CNC(=N)NCCCCCCNC(=N)NC#N.NCCCCCCN
InChI:
InChI=1S/C10H18N8.C6H16N2.ClH/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12;7-5-3-1-2-4-6-8;/h1-6H2,(H3,13,15,17)(H3,14,16,18);1-8H2;1H
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 | 402.98 g/mol | CAS Common Chemistry |
| 402.97900000000027 g/mol | RDKit | |
| 402.27346880000005 g/mol | RDKit | |
| Canonical SMILES | Cl.N#CNC(=N)NCCCCCCNC(=N)NC#N.NCCCCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N8.C6H16N2.ClH/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12;7-5-3-1-2-4-6-8;/h1-6H2,(H3,13,15,17)(H3,14,16,18);1-8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GGBZCCPSKRKGQB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Guanidine, N,N′′′-1,6-hexanediylbis[N′-cyano-, polymer with 1,6-hexanediamine, hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 195.44000000000003 Ų | RDKit |
| LogP | 0.6229000000000023 | RDKit |
| Molar Refractivity | 111.24900000000002 | RDKit |
