[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide

C25H33BrF3N3O4S — CID 88961846

IUPAC[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide
SMILESCOCCN(CCOC)c1cc(C(F)(F)F)c2nc3ccc(=[N+](CCOC)CCOC)cc-3sc2c1.[Br-]
InChIInChI=1S/C25H33F3N3O4S.BrH/c1-32-11-7-30(8-12-33-2)18-5-6-21-22(16-18)36-23-17-19(31(9-13-34-3)10-14-35-4)15-20(24(23)29-21)25(26,27)28;/h5-6,15-17H,7-14H2,1-4H3;1H/q+1;/p-1
InChIKeyYPAQOVCOBOUYNN-UHFFFAOYSA-M
MW608.52 g/mol
LogP0.59
Rot. Bonds13

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

[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide (PubChem CID 88961846) has the molecular formula C25H33BrF3N3O4S and a molecular weight of 608.52 g/mol. Its IUPAC name is [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide.

Molecular Properties

Compound Name[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide
PubChem CID88961846
Molecular FormulaC25H33BrF3N3O4S
Molecular Weight608.52 g/mol
Exact Mass607.13
IUPAC Name[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide
SMILESCOCCN(CCOC)c1cc(C(F)(F)F)c2nc3ccc(=[N+](CCOC)CCOC)cc-3sc2c1.[Br-]
InChIInChI=1S/C25H33F3N3O4S.BrH/c1-32-11-7-30(8-12-33-2)18-5-6-21-22(16-18)36-23-17-19(31(9-13-34-3)10-14-35-4)15-20(24(23)29-21)25(26,27)28;/h5-6,15-17H,7-14H2,1-4H3;1H/q+1;/p-1
InChIKeyYPAQOVCOBOUYNN-UHFFFAOYSA-M
XLogP0.59
TPSA56.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.52
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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]-bis(2-methoxyethyl)azanium bromide?
The IUPAC name of [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide (CID 88961846) is [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide.
What is the SMILES notation for [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide?
The canonical SMILES for [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide is COCCN(CCOC)c1cc(C(F)(F)F)c2nc3ccc(=[N+](CCOC)CCOC)cc-3sc2c1.[Br-].
What is the InChIKey of [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide?
The InChIKey is YPAQOVCOBOUYNN-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H33F3N3O4S.BrH/c1-32-11-7-30(8-12-33-2)18-5-6-21-22(16-18)36-23-17-19(31(9-13-34-3)10-14-35-4)15-20(24(23)29-21)25(26,27)28;/h5-6,15-17H,7-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide?
[7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide has a molecular weight of 608.52 g/mol, XLogP of 0.59, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[bis(2-methoxyethyl)amino]-9-(trifluoromethyl)phenothiazin-3-ylidene]-bis(2-methoxyethyl)azanium bromide is sourced from PubChem (CID 88961846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).