[3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride

C25H37Cl3N3O4S+ — CID 172719068

IUPAC[3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride
SMILESCOc1cc(/[NH+]=C(\O)SCCCN2CCN(CCc3ccc(Cl)cc3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C25H34ClN3O4S.2ClH/c1-31-22-17-21(18-23(32-2)24(22)33-3)27-25(30)34-16-4-10-28-12-14-29(15-13-28)11-9-19-5-7-20(26)8-6-19;;/h5-8,17-18H,4,9-16H2,1-3H3,(H,27,30);2*1H/p+1
InChIKeyRMGUORASGAZJMK-UHFFFAOYSA-O
MW582.01 g/mol
LogP3.82
Rot. Bonds11

About [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride

[3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride (PubChem CID 172719068) has the molecular formula C25H37Cl3N3O4S+ and a molecular weight of 582.01 g/mol. Its IUPAC name is [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride.

Molecular Properties

Compound Name[3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride
PubChem CID172719068
Molecular FormulaC25H37Cl3N3O4S+
Molecular Weight582.01 g/mol
Exact Mass580.16
IUPAC Name[3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride
SMILESCOc1cc(/[NH+]=C(\O)SCCCN2CCN(CCc3ccc(Cl)cc3)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C25H34ClN3O4S.2ClH/c1-31-22-17-21(18-23(32-2)24(22)33-3)27-25(30)34-16-4-10-28-12-14-29(15-13-28)11-9-19-5-7-20(26)8-6-19;;/h5-8,17-18H,4,9-16H2,1-3H3,(H,27,30);2*1H/p+1
InChIKeyRMGUORASGAZJMK-UHFFFAOYSA-O
XLogP3.82
TPSA68.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.01
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride?
The IUPAC name of [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride (CID 172719068) is [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride.
What is the SMILES notation for [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride?
The canonical SMILES for [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride is COc1cc(/[NH+]=C(\O)SCCCN2CCN(CCc3ccc(Cl)cc3)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride?
The InChIKey is RMGUORASGAZJMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34ClN3O4S.2ClH/c1-31-22-17-21(18-23(32-2)24(22)33-3)27-25(30)34-16-4-10-28-12-14-29(15-13-28)11-9-19-5-7-20(26)8-6-19;;/h5-8,17-18H,4,9-16H2,1-3H3,(H,27,30);2*1H/p+1.
What are the key properties of [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride?
[3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride has a molecular weight of 582.01 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4,5-trimethoxyphenyl)azanium;dihydrochloride is sourced from PubChem (CID 172719068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).