diethyl(2-phenothiazin-10-ylethyl)azanium

C18H23N2S+ — CID 6918965

IUPACdiethyl(2-phenothiazin-10-ylethyl)azanium
SMILESCC[NH+](CC)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3/p+1
InChIKeyLURMIKVZJSMXQE-UHFFFAOYSA-O
MW299.46 g/mol
LogP3.21
Rot. Bonds5

About diethyl(2-phenothiazin-10-ylethyl)azanium

diethyl(2-phenothiazin-10-ylethyl)azanium (PubChem CID 6918965) has the molecular formula C18H23N2S+ and a molecular weight of 299.46 g/mol. Its IUPAC name is diethyl(2-phenothiazin-10-ylethyl)azanium.

Molecular Properties

Compound Namediethyl(2-phenothiazin-10-ylethyl)azanium
PubChem CID6918965
Molecular FormulaC18H23N2S+
Molecular Weight299.46 g/mol
Exact Mass299.16
IUPAC Namediethyl(2-phenothiazin-10-ylethyl)azanium
SMILESCC[NH+](CC)CCN1c2ccccc2Sc2ccccc21
InChIInChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3/p+1
InChIKeyLURMIKVZJSMXQE-UHFFFAOYSA-O
XLogP3.21
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407
10-butylphenothiazine;propane
CID 177020956
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
N,N-dimethyl-2-phenothiazin-10-ylethanamine;iodomethane
CID 23622918
N-ethyl-3-phenothiazin-10-ylpropan-1-amine
CID 61387618
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
10-(2-phenylethyl)phenothiazine
CID 4594348
3-bromo-10-butylphenothiazine
CID 118645925
10-(4-bromobutyl)phenothiazine
CID 14549797
N-methyl-3-phenothiazin-10-ylpropan-1-amine;hydrochloride
CID 155804735
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
10-(2,2-dimethylpropyl)phenothiazine
CID 69273925

Frequently Asked Questions

What is the IUPAC name of diethyl(2-phenothiazin-10-ylethyl)azanium?
The IUPAC name of diethyl(2-phenothiazin-10-ylethyl)azanium (CID 6918965) is diethyl(2-phenothiazin-10-ylethyl)azanium.
What is the SMILES notation for diethyl(2-phenothiazin-10-ylethyl)azanium?
The canonical SMILES for diethyl(2-phenothiazin-10-ylethyl)azanium is CC[NH+](CC)CCN1c2ccccc2Sc2ccccc21.
What is the InChIKey of diethyl(2-phenothiazin-10-ylethyl)azanium?
The InChIKey is LURMIKVZJSMXQE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H22N2S/c1-3-19(4-2)13-14-20-15-9-5-7-11-17(15)21-18-12-8-6-10-16(18)20/h5-12H,3-4,13-14H2,1-2H3/p+1.
What are the key properties of diethyl(2-phenothiazin-10-ylethyl)azanium?
diethyl(2-phenothiazin-10-ylethyl)azanium has a molecular weight of 299.46 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl(2-phenothiazin-10-ylethyl)azanium is sourced from PubChem (CID 6918965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).