[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate

C26H31N3O3 — CID 45489190

IUPAC[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate
SMILESCC(=O)[O-].CCN(CC)c1ccc2nc3c4ccccc4c(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C24H28N3O.C2H4O2/c1-5-26(6-2)17-13-14-20-22(15-17)28-23-16-21(27(7-3)8-4)18-11-9-10-12-19(18)24(23)25-20;1-2(3)4/h9-16H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIZAWYWQKAKEWDU-UHFFFAOYSA-M
MW433.55 g/mol
LogP3.50
Rot. Bonds5

About [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate

[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate (PubChem CID 45489190) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate.

Molecular Properties

Compound Name[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate
PubChem CID45489190
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate
SMILESCC(=O)[O-].CCN(CC)c1ccc2nc3c4ccccc4c(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C24H28N3O.C2H4O2/c1-5-26(6-2)17-13-14-20-22(15-17)28-23-16-21(27(7-3)8-4)18-11-9-10-12-19(18)24(23)25-20;1-2(3)4/h9-16H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIZAWYWQKAKEWDU-UHFFFAOYSA-M
XLogP3.50
TPSA72.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate?
The IUPAC name of [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate (CID 45489190) is [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate.
What is the SMILES notation for [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate?
The canonical SMILES for [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate is CC(=O)[O-].CCN(CC)c1ccc2nc3c4ccccc4c(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate?
The InChIKey is IZAWYWQKAKEWDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28N3O.C2H4O2/c1-5-26(6-2)17-13-14-20-22(15-17)28-23-16-21(27(7-3)8-4)18-11-9-10-12-19(18)24(23)25-20;1-2(3)4/h9-16H,5-8H2,1-4H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate?
[9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate has a molecular weight of 433.55 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(diethylamino)benzo[a]phenoxazin-5-ylidene]-diethylazanium acetate is sourced from PubChem (CID 45489190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).