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

C24H26ClN2S+ — CID 16729202

IUPAC(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN2S/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
InChIKeyHKELWZNXKOTJMW-UHFFFAOYSA-N
MW410.01 g/mol
LogP6.61
Rot. Bonds6

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

(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium (PubChem CID 16729202) has the molecular formula C24H26ClN2S+ and a molecular weight of 410.01 g/mol. Its IUPAC name is (4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium.

Molecular Properties

Compound Name(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
PubChem CID16729202
Molecular FormulaC24H26ClN2S+
Molecular Weight410.01 g/mol
Exact Mass409.15
IUPAC Name(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium
SMILESC[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN2S/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
InChIKeyHKELWZNXKOTJMW-UHFFFAOYSA-N
XLogP6.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.01
LogP ≤ 56.61
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'}

Analyze (4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-benzylphenyl)methyl-[3-(2-chlorophenothiazin-10-yl)propyl]-dimethylazanium
CID 10345866
(4-chlorophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium
CID 16729206
3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride
CID 10696897
(4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide
CID 70693050
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
CID 155714523
3-phenothiazin-10-ylpropan-1-amine
CID 11079240
10-butylphenothiazine;propane
CID 177020956
(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
CID 131667596
(4-chlorophenyl)methyl-dimethyl-octylazanium
CID 23275563
10-butylphenothiazine;hydrate;tetrahydroiodide
CID 173485866
3-(3-chlorophenothiazin-10-yl)propan-1-ol
CID 163458253

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium?
The IUPAC name of (4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium (CID 16729202) is (4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium.
What is the SMILES notation for (4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium?
The canonical SMILES for (4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium is C[N+](C)(CCCN1c2ccccc2Sc2ccccc21)Cc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium?
The InChIKey is HKELWZNXKOTJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN2S/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-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium?
(4-chlorophenyl)methyl-dimethyl-(3-phenothiazin-10-ylpropyl)azanium has a molecular weight of 410.01 g/mol, XLogP of 6.61, 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-phenothiazin-10-ylpropyl)azanium is sourced from PubChem (CID 16729202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).