1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium

C54H122N14 — CID 158009392

About 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium

1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium (PubChem CID 158009392) has the molecular formula C54H122N14 and a molecular weight of 967.67 g/mol. Its IUPAC name is 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium.

Molecular Properties

• Compound Name: 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium
• PubChem CID: 158009392
• Molecular Formula: C54H122N14
• Molecular Weight: 967.67 g/mol
• Exact Mass: 967.00
• IUPAC Name: 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium
• SMILES: [CH2-][NH+]1CC(C)N(C)C(C)C1.[CH2-][NH+]1CCN(C(C)(C)C)CC1.[CH2-][NH+]1CCN(C(C)C)CC1.[CH2-][NH+]1CCN(C)CC1.[CH2-][NH+]1CCN(CC)CC1.[CH2-][NH+]1CCN(CCC)CC1.[CH2-][NH+]1C[C@@H](C)N(C)[C@@H](C)C1
• InChI: InChI=1S/C9H20N2.4C8H18N2.C7H16N2.C6H14N2/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-7-5-9(3)6-8(2)10(7)4;1-8(2)10-6-4-9(3)5-7-10;1-3-4-10-7-5-9(2)6-8-10;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7/h10H,4-8H2,1-3H3;2*7-9H,3,5-6H2,1-2,4H3;8-9H,3-7H2,1-2H3;9H,2-8H2,1H3;8H,2-7H2,1H3;7H,1,3-6H2,2H3/t;7-,8+
• InChIKey: FERSGCZIMSTWSP-OCQPOEOTSA-N
• XLogP: -5.07
• TPSA: 53.76 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.67
LogP ≤ 5	-5.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium?

The IUPAC name of 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium (CID 158009392) is 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium.

What is the SMILES notation for 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium?

The canonical SMILES for 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium is [CH2-][NH+]1CC(C)N(C)C(C)C1.[CH2-][NH+]1CCN(C(C)(C)C)CC1.[CH2-][NH+]1CCN(C(C)C)CC1.[CH2-][NH+]1CCN(C)CC1.[CH2-][NH+]1CCN(CC)CC1.[CH2-][NH+]1CCN(CCC)CC1.[CH2-][NH+]1C[C@@H](C)N(C)[C@@H](C)C1.

What is the InChIKey of 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium?

The InChIKey is FERSGCZIMSTWSP-OCQPOEOTSA-N. The full InChI is InChI=1S/C9H20N2.4C8H18N2.C7H16N2.C6H14N2/c1-9(2,3)11-7-5-10(4)6-8-11;2*1-7-5-9(3)6-8(2)10(7)4;1-8(2)10-6-4-9(3)5-7-10;1-3-4-10-7-5-9(2)6-8-10;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(2)6-4-7/h10H,4-8H2,1-3H3;2*7-9H,3,5-6H2,1-2,4H3;8-9H,3-7H2,1-2H3;9H,2-8H2,1H3;8H,2-7H2,1H3;7H,1,3-6H2,2H3/t;7-,8+;;;;;.

What are the key properties of 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium?

1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium has a molecular weight of 967.67 g/mol, XLogP of -5.07, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-methanidylpiperazin-4-ium;1-ethyl-4-methanidylpiperazin-4-ium;1-methanidyl-4-methylpiperazin-1-ium;1-methanidyl-4-propan-2-ylpiperazin-1-ium;1-methanidyl-4-propylpiperazin-1-ium;(2S,6R)-4-methanidyl-1,2,6-trimethylpiperazin-4-ium;4-methanidyl-1,2,6-trimethylpiperazin-4-ium is sourced from PubChem (CID 158009392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).