3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride

C26H30Cl2N2O2S — CID 10696897

IUPAC3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride
SMILESCOc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC.[Cl-]
InChIInChI=1S/C26H30ClN2O2S.ClH/c1-29(2,18-19-10-12-23(30-3)24(16-19)31-4)15-7-14-28-21-8-5-6-9-25(21)32-26-13-11-20(27)17-22(26)28;/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3;1H/q+1;/p-1
InChIKeyRUENTMBNZNYACT-UHFFFAOYSA-M
MW505.51 g/mol
LogP3.63
Rot. Bonds8

About 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride

3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride (PubChem CID 10696897) has the molecular formula C26H30Cl2N2O2S and a molecular weight of 505.51 g/mol. Its IUPAC name is 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride.

Molecular Properties

Compound Name3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride
PubChem CID10696897
Molecular FormulaC26H30Cl2N2O2S
Molecular Weight505.51 g/mol
Exact Mass504.14
IUPAC Name3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride
SMILESCOc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC.[Cl-]
InChIInChI=1S/C26H30ClN2O2S.ClH/c1-29(2,18-19-10-12-23(30-3)24(16-19)31-4)15-7-14-28-21-8-5-6-9-25(21)32-26-13-11-20(27)17-22(26)28;/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3;1H/q+1;/p-1
InChIKeyRUENTMBNZNYACT-UHFFFAOYSA-M
XLogP3.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride 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-phenothiazin-10-ylpropyl)azanium
CID 16729202
6-(2-chlorophenothiazin-10-yl)-1-(3,4-dimethoxyphenyl)hexan-2-one
CID 173258112
3-(2-chlorophenothiazin-10-yl)propyl-dimethyl-(3-methylbutyl)azanium bromide
CID 155234289
(4-bromophenyl)methyl-dimethyl-[3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium bromide
CID 70693050
2-(2-chlorophenothiazin-10-yl)ethanamine
CID 71258304
(Z)-but-2-enedioic acid;3-(2-chlorophenothiazin-10-yl)-N,N-dimethylpropan-1-amine oxide
CID 131667596
3-(2-chlorophenothiazin-10-yl)-N-dimethoxyphosphoryl-N-methylpropan-1-amine
CID 58600270
3-(2-chlorophenothiazin-10-yl)propyl-diethylazanium
CID 4109407
dimethyl-[3-(2-methylphenothiazin-10-yl)propyl]-pentylazanium
CID 155714523
(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
CID 90678944
3-(2-chlorophenothiazin-10-yl)-N,N-bis(ethenyl)propan-1-amine
CID 163912126

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride?
The IUPAC name of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride (CID 10696897) is 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride.
What is the SMILES notation for 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride?
The canonical SMILES for 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride is COc1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1OC.[Cl-].
What is the InChIKey of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride?
The InChIKey is RUENTMBNZNYACT-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H30ClN2O2S.ClH/c1-29(2,18-19-10-12-23(30-3)24(16-19)31-4)15-7-14-28-21-8-5-6-9-25(21)32-26-13-11-20(27)17-22(26)28;/h5-6,8-13,16-17H,7,14-15,18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride?
3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride has a molecular weight of 505.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenothiazin-10-yl)propyl-[(3,4-dimethoxyphenyl)methyl]-dimethylazanium chloride is sourced from PubChem (CID 10696897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).