1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride

C20H26Cl4N10 — CID 71300434

IUPAC1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride
SMILESCl.Cl.NC(=N\c1ccc(Cl)cc1)/N=C(\N)N1CCN(/C(N)=N/C(N)=N/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24Cl2N10.2ClH/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16;;/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30);2*1H
InChIKeyVJVSCTKGPDDOBN-UHFFFAOYSA-N
MW548.31 g/mol
LogP2.68
Rot. Bonds2

About 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride

1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride (PubChem CID 71300434) has the molecular formula C20H26Cl4N10 and a molecular weight of 548.31 g/mol. Its IUPAC name is 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride.

Molecular Properties

Compound Name1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride
PubChem CID71300434
Molecular FormulaC20H26Cl4N10
Molecular Weight548.31 g/mol
Exact Mass546.11
IUPAC Name1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride
SMILESCl.Cl.NC(=N\c1ccc(Cl)cc1)/N=C(\N)N1CCN(/C(N)=N/C(N)=N/c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H24Cl2N10.2ClH/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16;;/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30);2*1H
InChIKeyVJVSCTKGPDDOBN-UHFFFAOYSA-N
XLogP2.68
TPSA160.00 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.31
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride?
The IUPAC name of 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride (CID 71300434) is 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride.
What is the SMILES notation for 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride?
The canonical SMILES for 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride is Cl.Cl.NC(=N\c1ccc(Cl)cc1)/N=C(\N)N1CCN(/C(N)=N/C(N)=N/c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride?
The InChIKey is VJVSCTKGPDDOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N10.2ClH/c21-13-1-5-15(6-2-13)27-17(23)29-19(25)31-9-11-32(12-10-31)20(26)30-18(24)28-16-7-3-14(22)4-8-16;;/h1-8H,9-12H2,(H4,23,25,27,29)(H4,24,26,28,30);2*1H.
What are the key properties of 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride?
1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride has a molecular weight of 548.31 g/mol, XLogP of 2.68, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N',4-N'-bis[N'-(4-chlorophenyl)carbamimidoyl]piperazine-1,4-dicarboximidamide;dihydrochloride is sourced from PubChem (CID 71300434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).