cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium

C20H21F3N3S+ — CID 66552592

IUPACcyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
SMILESC[N+](C)(CC#N)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H21F3N3S/c1-26(2,13-10-24)12-5-11-25-16-6-3-4-7-18(16)27-19-9-8-15(14-17(19)25)20(21,22)23/h3-4,6-9,14H,5,11-13H2,1-2H3/q+1
InChIKeyLMMYMXFBIPQUCV-UHFFFAOYSA-N
MW392.47 g/mol
LogP5.30
Rot. Bonds5

About cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium

cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium (PubChem CID 66552592) has the molecular formula C20H21F3N3S+ and a molecular weight of 392.47 g/mol. Its IUPAC name is cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium.

Molecular Properties

Compound Namecyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
PubChem CID66552592
Molecular FormulaC20H21F3N3S+
Molecular Weight392.47 g/mol
Exact Mass392.14
IUPAC Namecyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
SMILESC[N+](C)(CC#N)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H21F3N3S/c1-26(2,13-10-24)12-5-11-25-16-6-3-4-7-18(16)27-19-9-8-15(14-17(19)25)20(21,22)23/h3-4,6-9,14H,5,11-13H2,1-2H3/q+1
InChIKeyLMMYMXFBIPQUCV-UHFFFAOYSA-N
XLogP5.30
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium?
The IUPAC name of cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium (CID 66552592) is cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium.
What is the SMILES notation for cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium?
The canonical SMILES for cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium is C[N+](C)(CC#N)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium?
The InChIKey is LMMYMXFBIPQUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N3S/c1-26(2,13-10-24)12-5-11-25-16-6-3-4-7-18(16)27-19-9-8-15(14-17(19)25)20(21,22)23/h3-4,6-9,14H,5,11-13H2,1-2H3/q+1.
What are the key properties of cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium?
cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium has a molecular weight of 392.47 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium is sourced from PubChem (CID 66552592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).