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Diazoline
CAS: 6153-33-9 | C29H28N2O6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6153-33-9
Molecular Formula:
C29H28N2O6S2
Molecular Mass:
564.69 g/mol
Names and Synonyms:
Diazoline
Diazoline
1,5-Naphthalenedisulfonic acid, compd. with 2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)-1H-pyrido[4,3-b]indole (1:2)
1,5-Naphthalenedisulfonic acid, compd. with 5-benzyl-2,3,4,5-tetrahydro-2-methyl-1H-pyrido[4,3-b]indole (1:2)
2H-Pyrido[4,3-b]indole, 5-benzyl-1,3,4,5-tetrahydro-2-methyl-, 1,5-naphthalenedisulfonate (2:1)
1H-Pyrido[4,3-b]indole, 5-benzyl-2,3,4,5-tetrahydro-2-methyl-, 1,5-naphthalenedisulfonate (2:1)
1H-Pyrido[4,3-b]indole, 2,3,4,5-tetrahydro-2-methyl-5-(phenylmethyl)-, 1,5-naphthalenedisulfonate (2:1)
Incidal
Omeril
Diazolin
Mebhydrolin napadisylate
Fabahistin
Identifiers:
SMILES:
CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1.O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12
InChI:
InChI=1S/C19H20N2.C10H8O6S2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16)
Key Properties
Melting Point
280 °C (decomp)
CAS Common Chemistry
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 | 564.69 g/mol | CAS Common Chemistry |
| 564.6850000000003 g/mol | RDKit | |
| 564.1388786159999 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C=1C=CC=C2C1C=CC=C2S(=O)(=O)O.C=1C=CC(=CC1)CN2C=3C=CC=CC3C4=C2CCN(C)C4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H20N2.C10H8O6S2/c1-20-12-11-19-17(14-20)16-9-5-6-10-18(16)21(19)13-15-7-3-2-4-8-15;11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16/h2-10H,11-14H2,1H3;1-6H,(H,11,12,13)(H,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=UBHSARJULCDNFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280 °C (decomp) | CAS Common Chemistry |
| Name | Diazoline | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 116.91000000000001 Ų | RDKit |
| LogP | 5.010700000000004 | RDKit |
| Molar Refractivity | 151.0971999999998 | RDKit |
