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

C27H26N3O+ — CID 20521

IUPAC[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2nc3c(cc(NCc4ccccc4)c4ccccc43)oc-2c1
InChIInChI=1S/C27H25N3O/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/p+1
InChIKeyUDAUFXZFPIDPJB-UHFFFAOYSA-O
MW408.53 g/mol
LogP5.51
Rot. Bonds5

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

[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium (PubChem CID 20521) has the molecular formula C27H26N3O+ and a molecular weight of 408.53 g/mol. Its IUPAC name is [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium.

Molecular Properties

Compound Name[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium
PubChem CID20521
Molecular FormulaC27H26N3O+
Molecular Weight408.53 g/mol
Exact Mass408.21
IUPAC Name[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium
SMILESCC[N+](CC)=c1ccc2nc3c(cc(NCc4ccccc4)c4ccccc43)oc-2c1
InChIInChI=1S/C27H25N3O/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/p+1
InChIKeyUDAUFXZFPIDPJB-UHFFFAOYSA-O
XLogP5.51
TPSA41.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.53
LogP ≤ 55.51
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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Related Compounds

Nile Blue hydrochloride
CID 16938
Nile Blue 2B
CID 20520
Nile Blue A
CID 19256
Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 6'-(2,3-dihydro-1H-indol-1-yl)-1,3-dihydro-1,3,3-trimethyl-
CID 3104873
Oxazine 170 perchlorate
CID 93338
1,3-Dihydro-1,3,3-trimethyl-6'-(4-morpholinyl)spiro(2H-indole-2,3'-(3H)naphth(2,1-b)(1,4)oxazine)
CID 4366681
(5Z)-N,N-diethyl-5-phenylimino-benzo[a]phenoxazin-9-amine
CID 5351537
(5Z)-N,N-diethyl-5-(p-tolylimino)benzo[a]phenoxazin-9-amine
CID 54583642
Nile Blue perchlorate
CID 40736
Spiro[2H-indole-2,3'-[3H]naphth[2,1-b][1,4]oxazine], 1,3-dihydro-1,3,3-trimethyl-6'-(1-piperidinyl)-
CID 5125966
Benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride
CID 14122651
(5Z)-N,N-diethyl-5-(4-methoxyphenyl)imino-benzo[a]phenoxazin-9-amine
CID 53484168

Frequently Asked Questions

What is the IUPAC name of [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium?
The IUPAC name of [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium (CID 20521) is [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium.
What is the SMILES notation for [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium?
The canonical SMILES for [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium is CC[N+](CC)=c1ccc2nc3c(cc(NCc4ccccc4)c4ccccc43)oc-2c1.
What is the InChIKey of [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium?
The InChIKey is UDAUFXZFPIDPJB-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H25N3O/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/p+1.
What are the key properties of [5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium?
[5-(benzylamino)benzo[a]phenoxazin-9-ylidene]-diethylazanium has a molecular weight of 408.53 g/mol, XLogP of 5.51, 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 is sourced from PubChem (CID 20521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).