[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium

C20H26N3O3+ — CID 59653482

IUPAC[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium
SMILESCCN(CC)c1ccc2nc3ccc(=[N+](CCO)CCO)cc-3oc2c1
InChIInChI=1S/C20H26N3O3/c1-3-22(4-2)15-5-7-17-19(13-15)26-20-14-16(6-8-18(20)21-17)23(9-11-24)10-12-25/h5-8,13-14,24-25H,3-4,9-12H2,1-2H3/q+1
InChIKeyNBCXVMRWHVQYKL-UHFFFAOYSA-N
MW356.45 g/mol
LogP1.54
Rot. Bonds7

About [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium

[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium (PubChem CID 59653482) has the molecular formula C20H26N3O3+ and a molecular weight of 356.45 g/mol. Its IUPAC name is [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium.

Molecular Properties

Compound Name[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium
PubChem CID59653482
Molecular FormulaC20H26N3O3+
Molecular Weight356.45 g/mol
Exact Mass356.20
IUPAC Name[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium
SMILESCCN(CC)c1ccc2nc3ccc(=[N+](CCO)CCO)cc-3oc2c1
InChIInChI=1S/C20H26N3O3/c1-3-22(4-2)15-5-7-17-19(13-15)26-20-14-16(6-8-18(20)21-17)23(9-11-24)10-12-25/h5-8,13-14,24-25H,3-4,9-12H2,1-2H3/q+1
InChIKeyNBCXVMRWHVQYKL-UHFFFAOYSA-N
XLogP1.54
TPSA72.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium?
The IUPAC name of [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium (CID 59653482) is [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium.
What is the SMILES notation for [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium?
The canonical SMILES for [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium is CCN(CC)c1ccc2nc3ccc(=[N+](CCO)CCO)cc-3oc2c1.
What is the InChIKey of [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium?
The InChIKey is NBCXVMRWHVQYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3O3/c1-3-22(4-2)15-5-7-17-19(13-15)26-20-14-16(6-8-18(20)21-17)23(9-11-24)10-12-25/h5-8,13-14,24-25H,3-4,9-12H2,1-2H3/q+1.
What are the key properties of [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium?
[7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium has a molecular weight of 356.45 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)phenoxazin-3-ylidene]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 59653482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).