bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate

C40H40N6O6S — CID 19256

IUPACbis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C20H19N3O.H2O4S/c2*1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;1-5(2,3)4/h2*5-12,21H,3-4H2,1-2H3;(H2,1,2,3,4)
InChIKeyQIRDPEPUXNCOLD-UHFFFAOYSA-N
MW732.86 g/mol
LogP5.62
Rot. Bonds4

About bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate

bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate (PubChem CID 19256) has the molecular formula C40H40N6O6S and a molecular weight of 732.86 g/mol. Its IUPAC name is bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate.

Molecular Properties

Compound Namebis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate
PubChem CID19256
Molecular FormulaC40H40N6O6S
Molecular Weight732.86 g/mol
Exact Mass732.27
IUPAC Namebis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate
SMILESCC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C20H19N3O.H2O4S/c2*1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;1-5(2,3)4/h2*5-12,21H,3-4H2,1-2H3;(H2,1,2,3,4)
InChIKeyQIRDPEPUXNCOLD-UHFFFAOYSA-N
XLogP5.62
TPSA190.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate?
The IUPAC name of bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate (CID 19256) is bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate.
What is the SMILES notation for bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate?
The canonical SMILES for bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate is CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1.O=S(=O)([O-])[O-].
What is the InChIKey of bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate?
The InChIKey is QIRDPEPUXNCOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H19N3O.H2O4S/c2*1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17;1-5(2,3)4/h2*5-12,21H,3-4H2,1-2H3;(H2,1,2,3,4).
What are the key properties of bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate?
bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate has a molecular weight of 732.86 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5-aminobenzo[a]phenoxazin-9-ylidene)-diethylazanium);sulfate is sourced from PubChem (CID 19256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).