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Molecule
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
Identifiers
CAS Registry Number
85371-64-8
SMILES
CC(NC(=NC#N)N=c1cc[nH]cc1)C(C)(C)C.O
InChI Key
AFJCNBBHEVLGCZ-UHFFFAOYSA-N
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
Names and Synonyms
- Guanidine, N-Cyano-N′-4-Pyridinyl-N′′-(1,2,2-Trimethylpropyl)-, Hydrate (1:1) Systematic Name
- Guanidine, N-cyano-N′-4-pyridinyl-N′′-(1,2,2-trimethylpropyl)-, hydrate (1:1) Synonym
- Guanidine, N-cyano-N′-4-pyridinyl-N′′-(1,2,2-trimethylpropyl)-, monohydrate, (±)- Synonym
- Guanidine, N-cyano-N′-4-pyridinyl-N′′-(1,2,2-trimethylpropyl)-, monohydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.35 g/mol | CAS Common Chemistry |
| 263.3450000000001 g/mol | RDKit | |
| 263.345 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 |
| 0.952 | RDKit | |
| Molar Refractivity | 75.07020000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 263.174610292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 263.35 g/mol. Edit any field — others recompute live.
