ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium

C18H22N3S+ — CID 59459696

IUPACethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
SMILESCCN(C)c1ccc2nc3cc/c(=[N+](\C)CC)cc-3sc2c1
InChIInChI=1S/C18H22N3S/c1-5-20(3)13-7-9-15-17(11-13)22-18-12-14(21(4)6-2)8-10-16(18)19-15/h7-12H,5-6H2,1-4H3/q+1
InChIKeyBGDUVKZOWQRCJK-UHFFFAOYSA-N
MW312.46 g/mol
LogP3.28
Rot. Bonds3

About ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium

ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium (PubChem CID 59459696) has the molecular formula C18H22N3S+ and a molecular weight of 312.46 g/mol. Its IUPAC name is ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium.

Molecular Properties

Compound Nameethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
PubChem CID59459696
Molecular FormulaC18H22N3S+
Molecular Weight312.46 g/mol
Exact Mass312.15
IUPAC Nameethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium
SMILESCCN(C)c1ccc2nc3cc/c(=[N+](\C)CC)cc-3sc2c1
InChIInChI=1S/C18H22N3S/c1-5-20(3)13-7-9-15-17(11-13)22-18-12-14(21(4)6-2)8-10-16(18)19-15/h7-12H,5-6H2,1-4H3/q+1
InChIKeyBGDUVKZOWQRCJK-UHFFFAOYSA-N
XLogP3.28
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium?
The IUPAC name of ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium (CID 59459696) is ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium.
What is the SMILES notation for ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium?
The canonical SMILES for ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium is CCN(C)c1ccc2nc3cc/c(=[N+](\C)CC)cc-3sc2c1.
What is the InChIKey of ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium?
The InChIKey is BGDUVKZOWQRCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N3S/c1-5-20(3)13-7-9-15-17(11-13)22-18-12-14(21(4)6-2)8-10-16(18)19-15/h7-12H,5-6H2,1-4H3/q+1.
What are the key properties of ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium?
ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium has a molecular weight of 312.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[7-[ethyl(methyl)amino]phenothiazin-3-ylidene]-methylazanium is sourced from PubChem (CID 59459696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).