(4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride

C21H30Cl4N3O2S+ — CID 172850334

IUPAC(4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride
SMILESCl.Cl.O.O/C(=[NH+]\c1ccc(Cl)cc1)SCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25Cl2N3OS.2ClH.H2O/c22-18-4-2-17(3-5-18)16-26-13-11-25(12-14-26)10-1-15-28-21(27)24-20-8-6-19(23)7-9-20;;;/h2-9H,1,10-16H2,(H,24,27);2*1H;1H2/p+1
InChIKeyFVZKGSXKWWCIKH-UHFFFAOYSA-O
MW530.37 g/mol
LogP3.58
Rot. Bonds7

About (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride

(4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride (PubChem CID 172850334) has the molecular formula C21H30Cl4N3O2S+ and a molecular weight of 530.37 g/mol. Its IUPAC name is (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride.

Molecular Properties

Compound Name(4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride
PubChem CID172850334
Molecular FormulaC21H30Cl4N3O2S+
Molecular Weight530.37 g/mol
Exact Mass528.08
IUPAC Name(4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride
SMILESCl.Cl.O.O/C(=[NH+]\c1ccc(Cl)cc1)SCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H25Cl2N3OS.2ClH.H2O/c22-18-4-2-17(3-5-18)16-26-13-11-25(12-14-26)10-1-15-28-21(27)24-20-8-6-19(23)7-9-20;;;/h2-9H,1,10-16H2,(H,24,27);2*1H;1H2/p+1
InChIKeyFVZKGSXKWWCIKH-UHFFFAOYSA-O
XLogP3.58
TPSA72.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride?
The IUPAC name of (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride (CID 172850334) is (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride.
What is the SMILES notation for (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride?
The canonical SMILES for (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride is Cl.Cl.O.O/C(=[NH+]\c1ccc(Cl)cc1)SCCCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride?
The InChIKey is FVZKGSXKWWCIKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25Cl2N3OS.2ClH.H2O/c22-18-4-2-17(3-5-18)16-26-13-11-25(12-14-26)10-1-15-28-21(27)24-20-8-6-19(23)7-9-20;;;/h2-9H,1,10-16H2,(H,24,27);2*1H;1H2/p+1.
What are the key properties of (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride?
(4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride has a molecular weight of 530.37 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride is sourced from PubChem (CID 172850334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).