4-piperazin-4-ium-1-ylaniline

C10H16N3+ — CID 4608381

IUPAC4-piperazin-4-ium-1-ylaniline
SMILESNc1ccc(N2CC[NH2+]CC2)cc1
InChIInChI=1S/C10H15N3/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2/p+1
InChIKeyVAVOYRCCWLRTMS-UHFFFAOYSA-O
MW178.26 g/mol
LogP-0.35
Rot. Bonds1

About 4-piperazin-4-ium-1-ylaniline

4-piperazin-4-ium-1-ylaniline (PubChem CID 4608381) has the molecular formula C10H16N3+ and a molecular weight of 178.26 g/mol. Its IUPAC name is 4-piperazin-4-ium-1-ylaniline.

Molecular Properties

Compound Name4-piperazin-4-ium-1-ylaniline
PubChem CID4608381
Molecular FormulaC10H16N3+
Molecular Weight178.26 g/mol
Exact Mass178.13
IUPAC Name4-piperazin-4-ium-1-ylaniline
SMILESNc1ccc(N2CC[NH2+]CC2)cc1
InChIInChI=1S/C10H15N3/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2/p+1
InChIKeyVAVOYRCCWLRTMS-UHFFFAOYSA-O
XLogP-0.35
TPSA45.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-4-ium-1-ylaniline?
The IUPAC name of 4-piperazin-4-ium-1-ylaniline (CID 4608381) is 4-piperazin-4-ium-1-ylaniline.
What is the SMILES notation for 4-piperazin-4-ium-1-ylaniline?
The canonical SMILES for 4-piperazin-4-ium-1-ylaniline is Nc1ccc(N2CC[NH2+]CC2)cc1.
What is the InChIKey of 4-piperazin-4-ium-1-ylaniline?
The InChIKey is VAVOYRCCWLRTMS-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15N3/c11-9-1-3-10(4-2-9)13-7-5-12-6-8-13/h1-4,12H,5-8,11H2/p+1.
What are the key properties of 4-piperazin-4-ium-1-ylaniline?
4-piperazin-4-ium-1-ylaniline has a molecular weight of 178.26 g/mol, XLogP of -0.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-4-ium-1-ylaniline is sourced from PubChem (CID 4608381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).