1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate

C138H201ClF6N26O3 — CID 158460395

About 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate

1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate (PubChem CID 158460395) has the molecular formula C138H201ClF6N26O3 and a molecular weight of 2421.75 g/mol. Its IUPAC name is 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate.

Molecular Properties

• Compound Name: 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate
• PubChem CID: 158460395
• Molecular Formula: C138H201ClF6N26O3
• Molecular Weight: 2421.75 g/mol
• Exact Mass: 2419.60
• IUPAC Name: 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate
• SMILES: [CH2-][NH+]1CCN(C(=O)OC)CC1.[CH2-][NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.[CH2-][NH+]1CCN(C)CC1.[CH2-][NH+]1CCN(CCCOC)CC1.[CH2-][NH+]1CCN(Cc2ccccc2)CC1.[CH2-][NH+]1CCN(c2cc(C)ccc2C)CC1.[CH2-][NH+]1CCN(c2ccc(C(F)(F)F)cc2)CC1.[CH2-][NH+]1CCN(c2ccc(Cl)cn2)CC1.[CH2-][NH+]1CCN(c2ccc(F)cc2)CC1.[CH2-][NH+]1CCN(c2ccccc2)CC1.[CH2-][NH+]1CCN(c2ccccc2-c2ccccc2)CC1.[CH2-][NH+]1CCN(c2ccccc2C#N)CC1
• InChI: InChI=1S/C18H20F2N2.C17H20N2.C13H20N2.C12H15F3N2.C12H15N3.C12H18N2.C11H15FN2.C11H16N2.C10H14ClN3.C9H20N2O.C7H14N2O2.C6H14N2/c1-21-10-12-22(13-11-21)18(14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15;1-18-11-13-19(14-12-18)17-10-6-5-9-16(17)15-7-3-2-4-8-15;1-11-4-5-12(2)13(10-11)15-8-6-14(3)7-9-15;1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)12(13,14)15;1-14-6-8-15(9-7-14)12-5-3-2-4-11(12)10-13;1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;1-12-7-9-13(10-8-12)11-5-3-2-4-6-11;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;1-10-5-7-11(8-6-10)4-3-9-12-2;1-8-3-5-9(6-4-8)7(10)11-2;1-7-3-5-8(2)6-4-7/h2-9,18,21H,1,10-13H2;2-10,18H,1,11-14H2;4-5,10,14H,3,6-9H2,1-2H3;2-5,16H,1,6-9H2;2-5,14H,1,6-9H2;2-6,13H,1,7-11H2;2-5,13H,1,6-9H2;2-6,12H,1,7-10H2;2-3,8,13H,1,4-7H2;10H,1,3-9H2,2H3;8H,1,3-6H2,2H3;7H,1,3-6H2,2H3
• InChIKey: HFCFDCDAVCPIQT-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 164.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2421.75
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate?

The IUPAC name of 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate (CID 158460395) is 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate.

What is the SMILES notation for 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate?

The canonical SMILES for 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate is [CH2-][NH+]1CCN(C(=O)OC)CC1.[CH2-][NH+]1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.[CH2-][NH+]1CCN(C)CC1.[CH2-][NH+]1CCN(CCCOC)CC1.[CH2-][NH+]1CCN(Cc2ccccc2)CC1.[CH2-][NH+]1CCN(c2cc(C)ccc2C)CC1.[CH2-][NH+]1CCN(c2ccc(C(F)(F)F)cc2)CC1.[CH2-][NH+]1CCN(c2ccc(Cl)cn2)CC1.[CH2-][NH+]1CCN(c2ccc(F)cc2)CC1.[CH2-][NH+]1CCN(c2ccccc2)CC1.[CH2-][NH+]1CCN(c2ccccc2-c2ccccc2)CC1.[CH2-][NH+]1CCN(c2ccccc2C#N)CC1.

What is the InChIKey of 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate?

The InChIKey is HFCFDCDAVCPIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2.C17H20N2.C13H20N2.C12H15F3N2.C12H15N3.C12H18N2.C11H15FN2.C11H16N2.C10H14ClN3.C9H20N2O.C7H14N2O2.C6H14N2/c1-21-10-12-22(13-11-21)18(14-2-6-16(19)7-3-14)15-4-8-17(20)9-5-15;1-18-11-13-19(14-12-18)17-10-6-5-9-16(17)15-7-3-2-4-8-15;1-11-4-5-12(2)13(10-11)15-8-6-14(3)7-9-15;1-16-6-8-17(9-7-16)11-4-2-10(3-5-11)12(13,14)15;1-14-6-8-15(9-7-14)12-5-3-2-4-11(12)10-13;1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11;1-12-7-9-13(10-8-12)11-5-3-2-4-6-11;1-13-4-6-14(7-5-13)10-3-2-9(11)8-12-10;1-10-5-7-11(8-6-10)4-3-9-12-2;1-8-3-5-9(6-4-8)7(10)11-2;1-7-3-5-8(2)6-4-7/h2-9,18,21H,1,10-13H2;2-10,18H,1,11-14H2;4-5,10,14H,3,6-9H2,1-2H3;2-5,16H,1,6-9H2;2-5,14H,1,6-9H2;2-6,13H,1,7-11H2;2-5,13H,1,6-9H2;2-6,12H,1,7-10H2;2-3,8,13H,1,4-7H2;10H,1,3-9H2,2H3;8H,1,3-6H2,2H3;7H,1,3-6H2,2H3.

What are the key properties of 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate?

1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate has a molecular weight of 2421.75 g/mol, XLogP of 3.24, 17 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-methanidylpiperazin-4-ium;1-[bis(4-fluorophenyl)methyl]-4-methanidylpiperazin-4-ium;1-(5-chloro-2-pyridinyl)-4-methanidylpiperazin-4-ium;1-(2,5-dimethylphenyl)-4-methanidylpiperazin-4-ium;1-(4-fluorophenyl)-4-methanidylpiperazin-4-ium;1-methanidyl-4-(3-methoxypropyl)piperazin-1-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-(2-phenylphenyl)piperazin-1-ium;1-methanidyl-4-phenylpiperazin-1-ium;2-(4-methanidylpiperazin-4-ium-1-yl)benzonitrile;1-methanidyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-ium;methyl 4-methanidylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 158460395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).