(1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium

C21H27N2O2S+ — CID 161496582

IUPAC(1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium
SMILESCCc1cc(=[N+](CCOC)CCOC)cc2sc3cccc(C)c3nc1-2
InChIInChI=1S/C21H27N2O2S/c1-5-16-13-17(23(9-11-24-3)10-12-25-4)14-19-21(16)22-20-15(2)7-6-8-18(20)26-19/h6-8,13-14H,5,9-12H2,1-4H3/q+1
InChIKeyDWYYDOCLXKBVMQ-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.34
Rot. Bonds7

About (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium

(1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium (PubChem CID 161496582) has the molecular formula C21H27N2O2S+ and a molecular weight of 371.53 g/mol. Its IUPAC name is (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium.

Molecular Properties

Compound Name(1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium
PubChem CID161496582
Molecular FormulaC21H27N2O2S+
Molecular Weight371.53 g/mol
Exact Mass371.18
IUPAC Name(1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium
SMILESCCc1cc(=[N+](CCOC)CCOC)cc2sc3cccc(C)c3nc1-2
InChIInChI=1S/C21H27N2O2S/c1-5-16-13-17(23(9-11-24-3)10-12-25-4)14-19-21(16)22-20-15(2)7-6-8-18(20)26-19/h6-8,13-14H,5,9-12H2,1-4H3/q+1
InChIKeyDWYYDOCLXKBVMQ-UHFFFAOYSA-N
XLogP3.34
TPSA34.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-[bis(2-methoxyethyl)amino]-1,9-diethylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium
CID 88965883
tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)piperazin-4-ium-1-carboxylate
CID 86667059
[7-[bis(2-methoxyethyl)amino]-9-methylphenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide
CID 86674119
ethane;2-ethyl-4-methyl-1,3-benzothiazole
CID 91212419
2-methoxy-N-[(4-methyl-1,3-benzothiazol-2-yl)methyl]ethanamine
CID 79271660
tert-butyl 4-(1-ethyl-9-methylphenothiazin-3-ylidene)-1,4-diazepan-4-ium-1-carboxylate
CID 86667049
N-(2-ethyl-6-methylphenyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79147272
N-(3-methoxy-2-methylpropyl)-4-methyl-1,3-benzothiazol-2-amine
CID 79146599
4-methyl-2-nitro-1,3-benzothiazole
CID 119093125
6-ethoxy-N-(4-methyl-1,3-benzothiazol-2-yl)pyridazine-3-carboxamide
CID 90509660
[9-ethyl-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium iodide
CID 88536703
2-(4-methoxy-3-methylphenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 16848036

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium?
The IUPAC name of (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium (CID 161496582) is (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium.
What is the SMILES notation for (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium?
The canonical SMILES for (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium is CCc1cc(=[N+](CCOC)CCOC)cc2sc3cccc(C)c3nc1-2.
What is the InChIKey of (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium?
The InChIKey is DWYYDOCLXKBVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O2S/c1-5-16-13-17(23(9-11-24-3)10-12-25-4)14-19-21(16)22-20-15(2)7-6-8-18(20)26-19/h6-8,13-14H,5,9-12H2,1-4H3/q+1.
What are the key properties of (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium?
(1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium has a molecular weight of 371.53 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-9-methylphenothiazin-3-ylidene)-bis(2-methoxyethyl)azanium is sourced from PubChem (CID 161496582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).