[5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium

C22H21BrN3O2+ — CID 118983723

IUPAC[5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2nc3c(cc(NC(=O)CBr)c4ccccc43)oc-2c1
InChIInChI=1S/C22H20BrN3O2/c1-3-26(4-2)14-9-10-17-19(11-14)28-20-12-18(24-21(27)13-23)15-7-5-6-8-16(15)22(20)25-17/h5-12H,3-4,13H2,1-2H3/p+1
InChIKeyUKUMCIJLBUIXFG-UHFFFAOYSA-O
MW439.33 g/mol
LogP4.23
Rot. Bonds4

About [5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium

[5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium (PubChem CID 118983723) has the molecular formula C22H21BrN3O2+ and a molecular weight of 439.33 g/mol. Its IUPAC name is [5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium.

Molecular Properties

Compound Name[5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium
PubChem CID118983723
Molecular FormulaC22H21BrN3O2+
Molecular Weight439.33 g/mol
Exact Mass438.08
IUPAC Name[5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2nc3c(cc(NC(=O)CBr)c4ccccc43)oc-2c1
InChIInChI=1S/C22H20BrN3O2/c1-3-26(4-2)14-9-10-17-19(11-14)28-20-12-18(24-21(27)13-23)15-7-5-6-8-16(15)22(20)25-17/h5-12H,3-4,13H2,1-2H3/p+1
InChIKeyUKUMCIJLBUIXFG-UHFFFAOYSA-O
XLogP4.23
TPSA58.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium?
The IUPAC name of [5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium (CID 118983723) is [5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium.
What is the SMILES notation for [5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium?
The canonical SMILES for [5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium is CC[N+](CC)=c1ccc2nc3c(cc(NC(=O)CBr)c4ccccc43)oc-2c1.
What is the InChIKey of [5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium?
The InChIKey is UKUMCIJLBUIXFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20BrN3O2/c1-3-26(4-2)14-9-10-17-19(11-14)28-20-12-18(24-21(27)13-23)15-7-5-6-8-16(15)22(20)25-17/h5-12H,3-4,13H2,1-2H3/p+1.
What are the key properties of [5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium?
[5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium has a molecular weight of 439.33 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-bromoacetyl)amino]benzo[a]phenoxazin-9-ylidene]-diethylazanium is sourced from PubChem (CID 118983723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).