(4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium

C24H26FN2S+ — CID 16729204

IUPAC(4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1ccc(F)cc1
InChIInChI=1S/C24H26FN2S/c1-27(2,18-19-12-14-20(25)15-13-19)17-7-16-26-21-8-3-5-10-23(21)28-24-11-6-4-9-22(24)26/h3-6,8-15H,7,16-18H2,1-2H3/q+1
InChIKeyAUHIGOIAJBOGTA-UHFFFAOYSA-N
MW393.55 g/mol
LogP6.10
Rot. Bonds6

About (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium

(4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium (PubChem CID 16729204) has the molecular formula C24H26FN2S+ and a molecular weight of 393.55 g/mol. Its IUPAC name is (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium.

Molecular Properties

Compound Name(4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
PubChem CID16729204
Molecular FormulaC24H26FN2S+
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name(4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1ccc(F)cc1
InChIInChI=1S/C24H26FN2S/c1-27(2,18-19-12-14-20(25)15-13-19)17-7-16-26-21-8-3-5-10-23(21)28-24-11-6-4-9-22(24)26/h3-6,8-15H,7,16-18H2,1-2H3/q+1
InChIKeyAUHIGOIAJBOGTA-UHFFFAOYSA-N
XLogP6.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium?
The IUPAC name of (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium (CID 16729204) is (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium.
What is the SMILES notation for (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium?
The canonical SMILES for (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium is C[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium?
The InChIKey is AUHIGOIAJBOGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN2S/c1-27(2,18-19-12-14-20(25)15-13-19)17-7-16-26-21-8-3-5-10-23(21)28-24-11-6-4-9-22(24)26/h3-6,8-15H,7,16-18H2,1-2H3/q+1.
What are the key properties of (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium?
(4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium has a molecular weight of 393.55 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium is sourced from PubChem (CID 16729204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).