1-methanidyl-4-phenylpiperazin-1-ium

C11H16N2 — CID 20723217

IUPAC1-methanidyl-4-phenylpiperazin-1-ium
SMILES[CH2-][NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C11H16N2/c1-12-7-9-13(10-8-12)11-5-3-2-4-6-11/h2-6,12H,1,7-10H2
InChIKeyCXURERJCEJVPQL-UHFFFAOYSA-N
MW176.26 g/mol
LogP0.18
Rot. Bonds1

About 1-methanidyl-4-phenylpiperazin-1-ium

1-methanidyl-4-phenylpiperazin-1-ium (PubChem CID 20723217) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-methanidyl-4-phenylpiperazin-1-ium.

Molecular Properties

Compound Name1-methanidyl-4-phenylpiperazin-1-ium
PubChem CID20723217
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name1-methanidyl-4-phenylpiperazin-1-ium
SMILES[CH2-][NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C11H16N2/c1-12-7-9-13(10-8-12)11-5-3-2-4-6-11/h2-6,12H,1,7-10H2
InChIKeyCXURERJCEJVPQL-UHFFFAOYSA-N
XLogP0.18
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-phenylpiperazin-1-ium?
The IUPAC name of 1-methanidyl-4-phenylpiperazin-1-ium (CID 20723217) is 1-methanidyl-4-phenylpiperazin-1-ium.
What is the SMILES notation for 1-methanidyl-4-phenylpiperazin-1-ium?
The canonical SMILES for 1-methanidyl-4-phenylpiperazin-1-ium is [CH2-][NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-methanidyl-4-phenylpiperazin-1-ium?
The InChIKey is CXURERJCEJVPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-12-7-9-13(10-8-12)11-5-3-2-4-6-11/h2-6,12H,1,7-10H2.
What are the key properties of 1-methanidyl-4-phenylpiperazin-1-ium?
1-methanidyl-4-phenylpiperazin-1-ium has a molecular weight of 176.26 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-phenylpiperazin-1-ium is sourced from PubChem (CID 20723217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).