[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide

C21H25F3IN3O2S — CID 88961896

IUPAC[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCOCCN(CCOC)c1cc(C(F)(F)F)c2nc3ccc(=[N+](C)C)cc-3sc2c1.[I-]
InChIInChI=1S/C21H25F3N3O2S.HI/c1-26(2)14-5-6-17-18(12-14)30-19-13-15(27(7-9-28-3)8-10-29-4)11-16(20(19)25-17)21(22,23)24;/h5-6,11-13H,7-10H2,1-4H3;1H/q+1;/p-1
InChIKeySXRCFDNUTAKMKM-UHFFFAOYSA-M
MW567.42 g/mol
LogP0.55
Rot. Bonds7

About [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide

[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide (PubChem CID 88961896) has the molecular formula C21H25F3IN3O2S and a molecular weight of 567.42 g/mol. Its IUPAC name is [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide.

Molecular Properties

Compound Name[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide
PubChem CID88961896
Molecular FormulaC21H25F3IN3O2S
Molecular Weight567.42 g/mol
Exact Mass567.07
IUPAC Name[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide
SMILESCOCCN(CCOC)c1cc(C(F)(F)F)c2nc3ccc(=[N+](C)C)cc-3sc2c1.[I-]
InChIInChI=1S/C21H25F3N3O2S.HI/c1-26(2)14-5-6-17-18(12-14)30-19-13-15(27(7-9-28-3)8-10-29-4)11-16(20(19)25-17)21(22,23)24;/h5-6,11-13H,7-10H2,1-4H3;1H/q+1;/p-1
InChIKeySXRCFDNUTAKMKM-UHFFFAOYSA-M
XLogP0.55
TPSA37.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.42
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide?
The IUPAC name of [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide (CID 88961896) is [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide.
What is the SMILES notation for [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide?
The canonical SMILES for [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide is COCCN(CCOC)c1cc(C(F)(F)F)c2nc3ccc(=[N+](C)C)cc-3sc2c1.[I-].
What is the InChIKey of [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide?
The InChIKey is SXRCFDNUTAKMKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25F3N3O2S.HI/c1-26(2)14-5-6-17-18(12-14)30-19-13-15(27(7-9-28-3)8-10-29-4)11-16(20(19)25-17)21(22,23)24;/h5-6,11-13H,7-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide?
[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide has a molecular weight of 567.42 g/mol, XLogP of 0.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-dimethylazanium iodide is sourced from PubChem (CID 88961896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).