(4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide

C25H25Br2F3N2S — CID 70693050

IUPAC(4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(Br)cc1.[Br-]
InChIInChI=1S/C25H25BrF3N2S.BrH/c1-31(2,17-18-8-11-20(26)12-9-18)15-5-14-30-21-6-3-4-7-23(21)32-24-13-10-19(16-22(24)30)25(27,28)29;/h3-4,6-13,16H,5,14-15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyZXIWSAYSCIBINV-UHFFFAOYSA-M
MW602.36 g/mol
LogP4.74
Rot. Bonds6

About (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide

(4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide (PubChem CID 70693050) has the molecular formula C25H25Br2F3N2S and a molecular weight of 602.36 g/mol. Its IUPAC name is (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide.

Molecular Properties

Compound Name(4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide
PubChem CID70693050
Molecular FormulaC25H25Br2F3N2S
Molecular Weight602.36 g/mol
Exact Mass600.01
IUPAC Name(4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(Br)cc1.[Br-]
InChIInChI=1S/C25H25BrF3N2S.BrH/c1-31(2,17-18-8-11-20(26)12-9-18)15-5-14-30-21-6-3-4-7-23(21)32-24-13-10-19(16-22(24)30)25(27,28)29;/h3-4,6-13,16H,5,14-15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyZXIWSAYSCIBINV-UHFFFAOYSA-M
XLogP4.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.36
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 16729206
cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 66552592
(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
CID 16729202
(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10345866
10-[4-(4-methylpiperazin-1-yl)butyl]-2-(trifluoromethyl)phenothiazine
CID 139567030
10-(3-pyrrolidin-1-ylpropyl)-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 21333443
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride
CID 10696897
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
CID 155714523
10-[2-(4-methylpiperazin-1-yl)ethyl]-2-(trifluoromethyl)phenothiazine
CID 6431810
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide?
The IUPAC name of (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide (CID 70693050) is (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide.
What is the SMILES notation for (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide?
The canonical SMILES for (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide is C[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(Br)cc1.[Br-].
What is the InChIKey of (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide?
The InChIKey is ZXIWSAYSCIBINV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25BrF3N2S.BrH/c1-31(2,17-18-8-11-20(26)12-9-18)15-5-14-30-21-6-3-4-7-23(21)32-24-13-10-19(16-22(24)30)25(27,28)29;/h3-4,6-13,16H,5,14-15,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide?
(4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide has a molecular weight of 602.36 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide is sourced from PubChem (CID 70693050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).