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L-Alanine, N-[[5-(Dimethylamino)-1-Naphthalenyl]Sulfonyl]-, Compd. With Cyclohexanamine (1:1)
CAS: 53332-27-7 | C21H31N3O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53332-27-7
Molecular Formula:
C21H31N3O4S
Molecular Mass:
421.56 g/mol
Names and Synonyms:
L-Alanine, N-[[5-(Dimethylamino)-1-Naphthalenyl]Sulfonyl]-, Compd. With Cyclohexanamine (1:1)
L-Alanine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-, compd. with cyclohexanamine (1:1)
Identifiers:
SMILES:
C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)O.NC1CCCCC1
InChI:
InChI=1S/C15H18N2O4S.C6H13N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;7-6-4-2-1-3-5-6/h4-10,16H,1-3H3,(H,18,19);6H,1-5,7H2/t10-;/m0./s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 | 421.56 g/mol | CAS Common Chemistry |
| 421.56300000000033 g/mol | RDKit | |
| 421.203527472 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(NS(=O)(=O)C1=CC=CC=2C1=CC=CC2N(C)C)C.NC1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H18N2O4S.C6H13N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;7-6-4-2-1-3-5-6/h4-10,16H,1-3H3,(H,18,19);6H,1-5,7H2/t10-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CZUBQNQWSOLSJH-PPHPATTJSA-N | CAS Common Chemistry |
| Name | L-Alanine, N-[[5-(dimethylamino)-1-naphthalenyl]sulfonyl]-, compd. with cyclohexanamine (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 112.73 Ų | RDKit |
| LogP | 2.9350000000000014 | RDKit |
| Molar Refractivity | 116.75470000000008 | RDKit |
