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

C25H25Cl2F3N2S — CID 16664852

IUPAC(2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccccc1Cl.[Cl-]
InChIInChI=1S/C25H25ClF3N2S.ClH/c1-31(2,17-18-8-3-4-9-20(18)26)15-7-14-30-21-10-5-6-11-23(21)32-24-13-12-19(16-22(24)30)25(27,28)29;/h3-6,8-13,16H,7,14-15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyYXTSYSOGUBYREI-UHFFFAOYSA-M
MW513.46 g/mol
LogP4.63
Rot. Bonds6

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

(2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride (PubChem CID 16664852) has the molecular formula C25H25Cl2F3N2S and a molecular weight of 513.46 g/mol. Its IUPAC name is (2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride.

Molecular Properties

Compound Name(2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
PubChem CID16664852
Molecular FormulaC25H25Cl2F3N2S
Molecular Weight513.46 g/mol
Exact Mass512.11
IUPAC Name(2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccccc1Cl.[Cl-]
InChIInChI=1S/C25H25ClF3N2S.ClH/c1-31(2,17-18-8-3-4-9-20(18)26)15-7-14-30-21-10-5-6-11-23(21)32-24-13-12-19(16-22(24)30)25(27,28)29;/h3-6,8-13,16H,7,14-15,17H2,1-2H3;1H/q+1;/p-1
InChIKeyYXTSYSOGUBYREI-UHFFFAOYSA-M
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.46
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride?
The IUPAC name of (2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride (CID 16664852) is (2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride.
What is the SMILES notation for (2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride?
The canonical SMILES for (2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride is C[N+](C)(CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21)Cc1ccccc1Cl.[Cl-].
What is the InChIKey of (2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride?
The InChIKey is YXTSYSOGUBYREI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H25ClF3N2S.ClH/c1-31(2,17-18-8-3-4-9-20(18)26)15-7-14-30-21-10-5-6-11-23(21)32-24-13-12-19(16-22(24)30)25(27,28)29;/h3-6,8-13,16H,7,14-15,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of (2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride?
(2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride has a molecular weight of 513.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride is sourced from PubChem (CID 16664852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).