benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride

C20H19ClN2O — CID 14122651

IUPACbenzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(ccc4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C20H19N2O.ClH/c1-3-22(4-2)15-10-11-17-19(13-15)23-18-12-9-14-7-5-6-8-16(14)20(18)21-17;/h5-13H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyBVRWCPYZGGDUDU-UHFFFAOYSA-M
MW338.84 g/mol
LogP0.90
Rot. Bonds2

About benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride

benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride (PubChem CID 14122651) has the molecular formula C20H19ClN2O and a molecular weight of 338.84 g/mol. Its IUPAC name is benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride.

Molecular Properties

Compound Namebenzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride
PubChem CID14122651
Molecular FormulaC20H19ClN2O
Molecular Weight338.84 g/mol
Exact Mass338.12
IUPAC Namebenzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride
SMILESCC[N+](CC)=c1ccc2nc3c(ccc4ccccc43)oc-2c1.[Cl-]
InChIInChI=1S/C20H19N2O.ClH/c1-3-22(4-2)15-10-11-17-19(13-15)23-18-12-9-14-7-5-6-8-16(14)20(18)21-17;/h5-13H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKeyBVRWCPYZGGDUDU-UHFFFAOYSA-M
XLogP0.90
TPSA29.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride?
The IUPAC name of benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride (CID 14122651) is benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride.
What is the SMILES notation for benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride?
The canonical SMILES for benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride is CC[N+](CC)=c1ccc2nc3c(ccc4ccccc43)oc-2c1.[Cl-].
What is the InChIKey of benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride?
The InChIKey is BVRWCPYZGGDUDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H19N2O.ClH/c1-3-22(4-2)15-10-11-17-19(13-15)23-18-12-9-14-7-5-6-8-16(14)20(18)21-17;/h5-13H,3-4H2,1-2H3;1H/q+1;/p-1.
What are the key properties of benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride?
benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride has a molecular weight of 338.84 g/mol, XLogP of 0.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]phenoxazin-9-ylidene(diethyl)azanium chloride is sourced from PubChem (CID 14122651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).