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

C27H26ClN3O — CID 20520

IUPAC[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(cc(NCc4ccccc4)c4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C27H25N3O.ClH/c1-3-30(4-2)20-14-15-23-25(16-20)31-26-17-24(28-18-19-10-6-5-7-11-19)21-12-8-9-13-22(21)27(26)29-23;/h5-17H,3-4,18H2,1-2H3;1H
InChIKeyFAJDWNKDRFAWLS-UHFFFAOYSA-N
MW443.98 g/mol
LogP2.51
Rot. Bonds5

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

[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride (PubChem CID 20520) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride.

Molecular Properties

Compound Name[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride
PubChem CID20520
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(cc(NCc4ccccc4)c4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C27H25N3O.ClH/c1-3-30(4-2)20-14-15-23-25(16-20)31-26-17-24(28-18-19-10-6-5-7-11-19)21-12-8-9-13-22(21)27(26)29-23;/h5-17H,3-4,18H2,1-2H3;1H
InChIKeyFAJDWNKDRFAWLS-UHFFFAOYSA-N
XLogP2.51
TPSA41.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride?
The IUPAC name of [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride (CID 20520) is [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride.
What is the SMILES notation for [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride?
The canonical SMILES for [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride is CC[N+](CC)=c1ccc2nc3c(cc(NCc4ccccc4)c4ccccc43)oc-2c1.[Cl-].
What is the InChIKey of [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride?
The InChIKey is FAJDWNKDRFAWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O.ClH/c1-3-30(4-2)20-14-15-23-25(16-20)31-26-17-24(28-18-19-10-6-5-7-11-19)21-12-8-9-13-22(21)27(26)29-23;/h5-17H,3-4,18H2,1-2H3;1H.
What are the key properties of [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride?
[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride has a molecular weight of 443.98 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium chloride is sourced from PubChem (CID 20520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).