(5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc

C26H24Cl2N3OZn+ — CID 5458887

IUPAC(5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc
SMILESCC[N+](CC)=c1ccc2nc3c(cc(Nc4ccccc4)c4ccccc43)oc-2c1.Cl[Zn]Cl
InChIInChI=1S/C26H23N3O.2ClH.Zn/c1-3-29(4-2)19-14-15-22-24(16-19)30-25-17-23(27-18-10-6-5-7-11-18)20-12-8-9-13-21(20)26(25)28-22;;;/h5-17H,3-4H2,1-2H3;2*1H;/q;;;+2/p-1
InChIKeyZKZFQZZIAHXFEI-UHFFFAOYSA-M
MW530.79 g/mol
LogP7.02
Rot. Bonds4

About (5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc

(5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc (PubChem CID 5458887) has the molecular formula C26H24Cl2N3OZn+ and a molecular weight of 530.79 g/mol. Its IUPAC name is (5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc.

Molecular Properties

Compound Name(5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc
PubChem CID5458887
Molecular FormulaC26H24Cl2N3OZn+
Molecular Weight530.79 g/mol
Exact Mass528.06
IUPAC Name(5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc
SMILESCC[N+](CC)=c1ccc2nc3c(cc(Nc4ccccc4)c4ccccc43)oc-2c1.Cl[Zn]Cl
InChIInChI=1S/C26H23N3O.2ClH.Zn/c1-3-29(4-2)19-14-15-22-24(16-19)30-25-17-23(27-18-10-6-5-7-11-18)20-12-8-9-13-21(20)26(25)28-22;;;/h5-17H,3-4H2,1-2H3;2*1H;/q;;;+2/p-1
InChIKeyZKZFQZZIAHXFEI-UHFFFAOYSA-M
XLogP7.02
TPSA41.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.79
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc?
The IUPAC name of (5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc (CID 5458887) is (5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc.
What is the SMILES notation for (5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc?
The canonical SMILES for (5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc is CC[N+](CC)=c1ccc2nc3c(cc(Nc4ccccc4)c4ccccc43)oc-2c1.Cl[Zn]Cl.
What is the InChIKey of (5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc?
The InChIKey is ZKZFQZZIAHXFEI-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23N3O.2ClH.Zn/c1-3-29(4-2)19-14-15-22-24(16-19)30-25-17-23(27-18-10-6-5-7-11-18)20-12-8-9-13-21(20)26(25)28-22;;;/h5-17H,3-4H2,1-2H3;2*1H;/q;;;+2/p-1.
What are the key properties of (5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc?
(5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc has a molecular weight of 530.79 g/mol, XLogP of 7.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-anilinobenzo[a]phenoxazin-9-ylidene)-diethylazanium;dichlorozinc is sourced from PubChem (CID 5458887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).