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

C20H20N3O5S- — CID 54609054

IUPAC(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.O=S(=O)([O-])[O-]
InChIInChI=1S/C20H19N3O.H2O4S/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;1-5(2,3)4/h5-12,21H,3-4H2,1-2H3;(H2,1,2,3,4)/p-1
InChIKeyFQSXHOFWIJVSDY-UHFFFAOYSA-M
MW414.46 g/mol
LogP2.14
Rot. Bonds2

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

(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate (PubChem CID 54609054) has the molecular formula C20H20N3O5S- and a molecular weight of 414.46 g/mol. Its IUPAC name is (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate.

Molecular Properties

Compound Name(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate
PubChem CID54609054
Molecular FormulaC20H20N3O5S-
Molecular Weight414.46 g/mol
Exact Mass414.11
IUPAC Name(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.O=S(=O)([O-])[O-]
InChIInChI=1S/C20H19N3O.H2O4S/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;1-5(2,3)4/h5-12,21H,3-4H2,1-2H3;(H2,1,2,3,4)/p-1
InChIKeyFQSXHOFWIJVSDY-UHFFFAOYSA-M
XLogP2.14
TPSA135.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate?
The IUPAC name of (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate (CID 54609054) is (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate.
What is the SMILES notation for (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate?
The canonical SMILES for (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate is CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.O=S(=O)([O-])[O-].
What is the InChIKey of (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate?
The InChIKey is FQSXHOFWIJVSDY-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N3O.H2O4S/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;1-5(2,3)4/h5-12,21H,3-4H2,1-2H3;(H2,1,2,3,4)/p-1.
What are the key properties of (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate?
(5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate has a molecular weight of 414.46 g/mol, XLogP of 2.14, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium sulfate is sourced from PubChem (CID 54609054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).