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Molecule
Auramine O
CAS: 2465-27-2 · C17H22ClN3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2465-27-2
- Molecular Formula
- C17H22ClN3
- Molecular Mass
- 303.84 g/mol
Identifiers
CAS Registry Number
2465-27-2
SMILES
CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1.Cl
InChI Key
KSCQDDRPFHTIRL-UHFFFAOYSA-N
InChI
InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H
Names and Synonyms
- Auramine O Synonym
- Benzenamine, 4,4′-carbonimidoylbis[N,N-dimethyl-, monohydrochloride Synonym
- C.I. Basic Yellow 2 Synonym
- C.I. 41000 Synonym
- ADC Auramine O Synonym
- Aizen Auramine Synonym
- Aizen Auramine conc.SFA Synonym
- Aizen Auramine OH Synonym
- Auramine A1 Synonym
- Auramine N Synonym
- Auramine O Synonym
- Auramine Extra Synonym
- Auramine Extra Conc. A Synonym
- Auramine O Extra Conc. A Export Synonym
- Auramine FA Synonym
- Auramine hydrochloride Synonym
- Auramine II Synonym
- Auramine Lake Yellow O Synonym
- Auramine ON Synonym
- Auramine OO Synonym
- Auramine OOO Synonym
- Auramine OS Synonym
- Auramine Pure Synonym
- Auramine SP Synonym
- Auramine Yellow Synonym
- Calcozine Yellow OX Synonym
- Mitsui Auramine O Synonym
- Auramine Synonym
- Auramine FWA Synonym
- Auramine 0-100 Synonym
- Basic Yellow 2 Synonym
- Auramine chloride Synonym
- Auramin Synonym
- Basonyl Yellow 120 Synonym
- Arazine Yellow Synonym
- Flexo Yellow 110 Synonym
- Aizen Auramine OW 100 Synonym
- Basic Light Yellow Synonym
- Auramine Extra 0-125 Synonym
- Auramine Extra 0-100 Synonym
- Basic Flavine Yellow O Synonym
- Basic Light Yellow O Synonym
- Basic yellow O Synonym
- Benzenamine, 4,4′-carbonimidoylbis[N,N-dimethyl-, hydrochloride (1:1) Synonym
- C.I. Basic Yellow 2, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 303.84 g/mol | CAS Common Chemistry |
| 303.83699999999993 g/mol | RDKit | |
| 303.837 g/mol | RDKit | |
| 303.834 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Auramine_O | CAS Common Chemistry |
| Canonical SMILES | Cl.N=C(C1=CC=C(C=C1)N(C)C)C2=CC=C(C=C2)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H21N3.ClH/c1-19(2)15-9-5-13(6-10-15)17(18)14-7-11-16(12-8-14)20(3)4;/h5-12,18H,1-4H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KSCQDDRPFHTIRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >250 °C (decomp) | CAS Common Chemistry |
| Name | C.I. Basic Yellow 2 | CAS Common Chemistry |
| Auramine O | CAS Common Chemistry | |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.330000000000005 Ų | RDKit |
| 30.33 Ų | RDKit | |
| LogP | 3.6565700000000025 | RDKit |
| 3.6566 | RDKit | |
| 3.68 | chempirical lib | |
| Molar Refractivity | 94.71670000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 303.15022538399995 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 = 303.84 g/mol. Edit any field — others recompute live.
