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

C21H27Cl5N3OS+ — CID 172701057

IUPAC[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride
SMILESCl.Cl.O/C(=[NH+]\c1ccc(Cl)c(Cl)c1)SCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24Cl3N3OS.2ClH/c22-17-4-2-16(3-5-17)15-27-11-9-26(10-12-27)8-1-13-29-21(28)25-18-6-7-19(23)20(24)14-18;;/h2-7,14H,1,8-13,15H2,(H,25,28);2*1H/p+1
InChIKeyGAAGZVGMAJQBMP-UHFFFAOYSA-O
MW546.80 g/mol
LogP5.06
Rot. Bonds7

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

[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride (PubChem CID 172701057) has the molecular formula C21H27Cl5N3OS+ and a molecular weight of 546.80 g/mol. Its IUPAC name is [3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride.

Molecular Properties

Compound Name[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride
PubChem CID172701057
Molecular FormulaC21H27Cl5N3OS+
Molecular Weight546.80 g/mol
Exact Mass544.03
IUPAC Name[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride
SMILESCl.Cl.O/C(=[NH+]\c1ccc(Cl)c(Cl)c1)SCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H24Cl3N3OS.2ClH/c22-17-4-2-16(3-5-17)15-27-11-9-26(10-12-27)8-1-13-29-21(28)25-18-6-7-19(23)20(24)14-18;;/h2-7,14H,1,8-13,15H2,(H,25,28);2*1H/p+1
InChIKeyGAAGZVGMAJQBMP-UHFFFAOYSA-O
XLogP5.06
TPSA40.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 55.06
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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Related Compounds

(4-chlorophenyl)-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]azanium;hydrate;dihydrochloride
CID 172850334
1-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)methyl]piperazine;dihydrochloride
CID 21275288
1-[(4-chlorophenyl)methyl]-4-propylpiperazine
CID 22196915
1-(2-bromoethyl)-4-[(3,4-dichlorophenyl)methyl]piperazine
CID 80674464
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide
CID 143622513
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
1-[(3,4-dichlorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 22194716
N-(2,5-dichlorophenyl)-4-[(3,4-dichlorophenyl)methyl]piperazine-1-carbothioamide
CID 19574561
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-4-[3-[4-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]piperazine
CID 14097041
3-[[4-[2-(3,4-dichlorophenyl)ethyl]piperazin-1-yl]methyl]benzoic acid
CID 122029349
3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid
CID 14097038
1-butyl-3-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]urea;hydrate;dihydrochloride
CID 70411215

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride?
The IUPAC name of [3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride (CID 172701057) is [3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride.
What is the SMILES notation for [3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride?
The canonical SMILES for [3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride is Cl.Cl.O/C(=[NH+]\c1ccc(Cl)c(Cl)c1)SCCCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride?
The InChIKey is GAAGZVGMAJQBMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24Cl3N3OS.2ClH/c22-17-4-2-16(3-5-17)15-27-11-9-26(10-12-27)8-1-13-29-21(28)25-18-6-7-19(23)20(24)14-18;;/h2-7,14H,1,8-13,15H2,(H,25,28);2*1H/p+1.
What are the key properties of [3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride?
[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride has a molecular weight of 546.80 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propylsulfanyl-hydroxymethylidene]-(3,4-dichlorophenyl)azanium;dihydrochloride is sourced from PubChem (CID 172701057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).