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Molecule
Benzo[A]Phenoxazin-7-Ium, 5,9-Diamino-, Acetate (1:1)
CAS: 10510-54-0 · C18H15N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10510-54-0
- Molecular Formula
- C18H15N3O3
- Molecular Mass
- 321.34 g/mol
Identifiers
CAS Registry Number
10510-54-0
SMILES
CC(=O)[O-].Nc1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1
InChI Key
XKOCOMKJPWEOHX-UHFFFAOYSA-M
InChI
InChI=1S/C16H12N3O.C2H4O2/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;1-2(3)4/h1-8H,17-18H2;1H3,(H,3,4)/q+1;/p-1
Names and Synonyms
- Benzo[A]Phenoxazin-7-Ium, 5,9-Diamino-, Acetate (1:1) Systematic Name
- Benzo[a]phenoxazin-7-ium, 5,9-diamino-, acetate (1:1) Synonym
- 5H-Benzo[a]phenoxazine, 9-amino-5-imino-, acetate Synonym
- 5H-Benzo[a]phenoxazin-9-amine, 5-imino-, monoacetate Synonym
- Benzo[a]phenoxazin-7-ium, 5,9-diamino-, acetate Synonym
- Cresyl violet acetate Synonym
- 5,9-Diaminobenzo[a]phenoxazin-7-ium acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.34 g/mol | CAS Common Chemistry |
| 321.33600000000007 g/mol | RDKit | |
| 321.336 g/mol | RDKit | |
| 323.352 g/mol | chempirical lib | |
| Canonical SMILES | O=C([O-])C.N=1C=2C=CC(N)=CC2[O+]=C3C=C(N)C=4C=CC=CC4C13 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12N3O.C2H4O2/c17-9-5-6-13-14(7-9)20-15-8-12(18)10-3-1-2-4-11(10)16(15)19-13;1-2(3)4/h1-8H,17-18H2;1H3,(H,3,4)/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XKOCOMKJPWEOHX-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Benzo[a]phenoxazin-7-ium, 5,9-diamino-, acetate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 116.35999999999999 Ų | RDKit |
| 116.36 Ų | RDKit | |
| LogP | 2.3358999999999996 | RDKit |
| 2.3359 | RDKit | |
| Molar Refractivity | 92.93380000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0556 | RDKit |
| Exact Mass | 321.11134134 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 321.34 g/mol. Edit any field — others recompute live.
