(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride

C20H20ClN3O — CID 16938

IUPAC(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C20H19N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12,21H,3-4H2,1-2H3;1H
InChIKeySHXOKQKTZJXHHR-UHFFFAOYSA-N
MW353.85 g/mol
LogP0.48
Rot. Bonds2

About (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride

(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride (PubChem CID 16938) has the molecular formula C20H20ClN3O and a molecular weight of 353.85 g/mol. Its IUPAC name is (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride.

Molecular Properties

Compound Name(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride
PubChem CID16938
Molecular FormulaC20H20ClN3O
Molecular Weight353.85 g/mol
Exact Mass353.13
IUPAC Name(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C20H19N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12,21H,3-4H2,1-2H3;1H
InChIKeySHXOKQKTZJXHHR-UHFFFAOYSA-N
XLogP0.48
TPSA55.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride?
The IUPAC name of (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride (CID 16938) is (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride.
What is the SMILES notation for (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride?
The canonical SMILES for (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride is CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.[Cl-].
What is the InChIKey of (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride?
The InChIKey is SHXOKQKTZJXHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O.ClH/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;/h5-12,21H,3-4H2,1-2H3;1H.
What are the key properties of (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride?
(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride has a molecular weight of 353.85 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium chloride is sourced from PubChem (CID 16938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).