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

C25H25ClF3N2S+ — CID 16729206

IUPAC(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N2S/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/q+1
InChIKeyMYKDUKIDPAMWRW-UHFFFAOYSA-N
MW478.00 g/mol
LogP7.63
Rot. Bonds6

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

(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium (PubChem CID 16729206) has the molecular formula C25H25ClF3N2S+ and a molecular weight of 478.00 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
PubChem CID16729206
Molecular FormulaC25H25ClF3N2S+
Molecular Weight478.00 g/mol
Exact Mass477.14
IUPAC Name(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClF3N2S/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/q+1
InChIKeyMYKDUKIDPAMWRW-UHFFFAOYSA-N
XLogP7.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.00
LogP ≤ 57.63
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-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide
CID 70693050
(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
CID 16729202
cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 66552592
(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10345866
3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride
CID 10696897
10-[3-(4-propylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine
CID 58645990
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
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-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;hydrochloride
CID 2913535
(E)-but-2-enedioic acid;4-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-amine
CID 10343938
2-chloro-10-[3-(4-propylpiperazin-1-yl)propyl]phenothiazine;methane;10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)phenothiazine;2-methyl-10-[3-(4-propylpiperazin-1-yl)propyl]phenothiazine
CID 165091740

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium?
The IUPAC name of (4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium (CID 16729206) is (4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium.
What is the SMILES notation for (4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium?
The canonical SMILES for (4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium is C[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium?
The InChIKey is MYKDUKIDPAMWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N2S/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/q+1.
What are the key properties of (4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium?
(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium has a molecular weight of 478.00 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium is sourced from PubChem (CID 16729206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).