2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride

C36H42Cl2N6O2S — CID 11158263

IUPAC2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc(C)[n+](-c3nc(SCCCN4CCN(c5cccc(Cl)c5)CC4)n[nH]3)c(-c3ccc(C(C)C)cc3)c2cc1OC.[Cl-]
InChIInChI=1S/C36H42ClN6O2S.ClH/c1-24(2)26-10-12-27(13-11-26)34-31-23-33(45-5)32(44-4)21-28(31)20-25(3)43(34)35-38-36(40-39-35)46-19-7-14-41-15-17-42(18-16-41)30-9-6-8-29(37)22-30;/h6,8-13,20-24H,7,14-19H2,1-5H3,(H,38,39,40);1H/q+1;/p-1
InChIKeyXJHRNHPDEITMPM-UHFFFAOYSA-M
MW693.75 g/mol
LogP4.31
Rot. Bonds11

About 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride

2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride (PubChem CID 11158263) has the molecular formula C36H42Cl2N6O2S and a molecular weight of 693.75 g/mol. Its IUPAC name is 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride
PubChem CID11158263
Molecular FormulaC36H42Cl2N6O2S
Molecular Weight693.75 g/mol
Exact Mass692.25
IUPAC Name2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride
SMILESCOc1cc2cc(C)[n+](-c3nc(SCCCN4CCN(c5cccc(Cl)c5)CC4)n[nH]3)c(-c3ccc(C(C)C)cc3)c2cc1OC.[Cl-]
InChIInChI=1S/C36H42ClN6O2S.ClH/c1-24(2)26-10-12-27(13-11-26)34-31-23-33(45-5)32(44-4)21-28(31)20-25(3)43(34)35-38-36(40-39-35)46-19-7-14-41-15-17-42(18-16-41)30-9-6-8-29(37)22-30;/h6,8-13,20-24H,7,14-19H2,1-5H3,(H,38,39,40);1H/q+1;/p-1
InChIKeyXJHRNHPDEITMPM-UHFFFAOYSA-M
XLogP4.31
TPSA70.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.75
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride with MolForge

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Related Compounds

2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 53180160
1-[3-[[5-(4-tert-butylphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]propyl]-4-phenylpiperazine
CID 73355434
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6,7-dimethoxy-2-methyl-1-oxoisoquinoline-4-carboxamide
CID 3236581
1-[3-(4-methoxyphenyl)sulfanylpropyl]-4-(3-methylphenyl)piperazine
CID 10247707
2-[4-[5-[1-(2-chlorophenyl)-6,7-dimethoxy-3-methylisoquinolin-2-ium-2-yl]-1,2-diaza-4-azanidacyclopenta-2,5-dien-3-yl]piperazin-1-yl]ethanol
CID 10815524
3-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-propan-2-ylphenyl)cyclobut-3-ene-1,2-dione
CID 22551540
1-[[2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]acetyl]amino]-3-(4-methoxyphenyl)urea
CID 4150594
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2,6-dimethoxyphenol
CID 1377032
4-methyl-2-[3-(4-phenylpiperazin-1-yl)propylsulfanyl]-1H-pyrimidin-6-one
CID 135985971
6,7-dimethoxy-2-naphthalen-2-yl-N-[6-(4-phenylpiperazin-1-yl)hexyl]quinazolin-4-amine
CID 10303570
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-4-methylphthalazin-1-one
CID 110183574

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride?
The IUPAC name of 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride (CID 11158263) is 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride.
What is the SMILES notation for 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride?
The canonical SMILES for 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride is COc1cc2cc(C)[n+](-c3nc(SCCCN4CCN(c5cccc(Cl)c5)CC4)n[nH]3)c(-c3ccc(C(C)C)cc3)c2cc1OC.[Cl-].
What is the InChIKey of 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride?
The InChIKey is XJHRNHPDEITMPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H42ClN6O2S.ClH/c1-24(2)26-10-12-27(13-11-26)34-31-23-33(45-5)32(44-4)21-28(31)20-25(3)43(34)35-38-36(40-39-35)46-19-7-14-41-15-17-42(18-16-41)30-9-6-8-29(37)22-30;/h6,8-13,20-24H,7,14-19H2,1-5H3,(H,38,39,40);1H/q+1;/p-1.
What are the key properties of 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride?
2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride has a molecular weight of 693.75 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylsulfanyl]-1H-1,2,4-triazol-5-yl]-6,7-dimethoxy-3-methyl-1-(4-propan-2-ylphenyl)isoquinolin-2-ium chloride is sourced from PubChem (CID 11158263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).