1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride

C29H35Cl4N4+ — CID 173332407

IUPAC1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride
SMILESCc1[nH]c(-c2ccccc2)nc1C(C)N1CC[N+](Cc2ccccc2)(c2ccc(Cl)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C29H32ClN4.3ClH/c1-22-28(32-29(31-22)25-11-7-4-8-12-25)23(2)33-17-19-34(20-18-33,21-24-9-5-3-6-10-24)27-15-13-26(30)14-16-27;;;/h3-16,23H,17-21H2,1-2H3,(H,31,32);3*1H/q+1;;;
InChIKeyZQNMWBOJLSYKPJ-UHFFFAOYSA-N
MW581.44 g/mol
LogP7.89
Rot. Bonds6

About 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride

1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride (PubChem CID 173332407) has the molecular formula C29H35Cl4N4+ and a molecular weight of 581.44 g/mol. Its IUPAC name is 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride.

Molecular Properties

Compound Name1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride
PubChem CID173332407
Molecular FormulaC29H35Cl4N4+
Molecular Weight581.44 g/mol
Exact Mass579.16
IUPAC Name1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride
SMILESCc1[nH]c(-c2ccccc2)nc1C(C)N1CC[N+](Cc2ccccc2)(c2ccc(Cl)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C29H32ClN4.3ClH/c1-22-28(32-29(31-22)25-11-7-4-8-12-25)23(2)33-17-19-34(20-18-33,21-24-9-5-3-6-10-24)27-15-13-26(30)14-16-27;;;/h3-16,23H,17-21H2,1-2H3,(H,31,32);3*1H/q+1;;;
InChIKeyZQNMWBOJLSYKPJ-UHFFFAOYSA-N
XLogP7.89
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.44
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride?
The IUPAC name of 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride (CID 173332407) is 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride.
What is the SMILES notation for 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride?
The canonical SMILES for 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride is Cc1[nH]c(-c2ccccc2)nc1C(C)N1CC[N+](Cc2ccccc2)(c2ccc(Cl)cc2)CC1.Cl.Cl.Cl.
What is the InChIKey of 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride?
The InChIKey is ZQNMWBOJLSYKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN4.3ClH/c1-22-28(32-29(31-22)25-11-7-4-8-12-25)23(2)33-17-19-34(20-18-33,21-24-9-5-3-6-10-24)27-15-13-26(30)14-16-27;;;/h3-16,23H,17-21H2,1-2H3,(H,31,32);3*1H/q+1;;;.
What are the key properties of 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride?
1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride has a molecular weight of 581.44 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(4-chlorophenyl)-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazin-1-ium;trihydrochloride is sourced from PubChem (CID 173332407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).