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Guanidine, N-Cyano-N′-4-Pyridinyl-N′′-(1,2,2-Trimethylpropyl)-, Hydrate (1:1)
CAS: 85371-64-8 | C13H21N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85371-64-8
Molecular Formula:
C13H21N5O
Molecular Mass:
263.35 g/mol
Names and Synonyms:
Guanidine, N-Cyano-N′-4-Pyridinyl-N′′-(1,2,2-Trimethylpropyl)-, Hydrate (1:1)
Guanidine, N-cyano-N′-4-pyridinyl-N′′-(1,2,2-trimethylpropyl)-, hydrate (1:1)
Guanidine, N-cyano-N′-4-pyridinyl-N′′-(1,2,2-trimethylpropyl)-, monohydrate, (±)-
Guanidine, N-cyano-N′-4-pyridinyl-N′′-(1,2,2-trimethylpropyl)-, monohydrate
Identifiers:
SMILES:
CC(NC(=NC#N)N=c1cc[nH]cc1)C(C)(C)C.O
InChI:
InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2
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 | 263.35 g/mol | CAS Common Chemistry |
| 263.3450000000001 g/mol | RDKit | |
| 263.174610292 g/mol | RDKit | |
| Canonical SMILES | N#CNC(=NC=1C=CN=CC1)NC(C)C(C)(C)C.O | CAS Common Chemistry |
| InChI | InChI=1S/C13H19N5.H2O/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11;/h5-8,10H,1-4H3,(H2,15,16,17,18);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AFJCNBBHEVLGCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Guanidine, N-cyano-N′-4-pyridinyl-N′′-(1,2,2-trimethylpropyl)-, hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 107.83 Ų | RDKit |
| LogP | 0.9519799999999992 | RDKit |
| Molar Refractivity | 75.07020000000003 | RDKit |
