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Molecule
Acridinium, 3,6-Diamino-10-Methyl-, Chloride, Mixt. With 3,6-Acridinediamine
CAS: 8048-52-0 · C27H25ClN6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 8048-52-0
- Molecular Formula
- C27H25ClN6
- Molecular Mass
- 468.99 g/mol
Identifiers
CAS Registry Number
8048-52-0
SMILES
C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.[Cl-]
InChI Key
PEJLNXHANOHNSU-UHFFFAOYSA-N
InChI
InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H
Names and Synonyms
- Acridinium, 3,6-Diamino-10-Methyl-, Chloride, Mixt. With 3,6-Acridinediamine Synonym
- Acridinium, 3,6-diamino-10-methyl-, chloride, mixt. with 3,6-acridinediamine Synonym
- 3,6-Acridinediamine, mixt. contg. Synonym
- 3,6-Diamino-10-methylacridinium chloride-3,6-acridinediamine mixt. Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.99 g/mol | CAS Common Chemistry |
| 468.9920000000002 g/mol | RDKit | |
| 468.992 g/mol | RDKit | |
| 468.989 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].N=1C=2C=C(N)C=CC2C=C3C=CC(N)=CC13.NC1=CC=C2C=C3C=CC(N)=CC3=[N+](C2=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H13N3.C13H11N3.ClH/c1-17-13-7-11(15)4-2-9(13)6-10-3-5-12(16)8-14(10)17;14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10;/h2-8H,1H3,(H3,15,16);1-7H,14-15H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=PEJLNXHANOHNSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acridinium, 3,6-diamino-10-methyl-, chloride, mixt. with 3,6-acridinediamine | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 120.85 Ų | RDKit |
| 128.44 Ų | chempirical lib | |
| LogP | 1.5383 | RDKit |
| Molar Refractivity | 139.52859999999995 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.037 | RDKit |
| 0.04 | chempirical lib | |
| Exact Mass | 468.18292248000006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 468.99 g/mol. Edit any field — others recompute live.
