1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium

C10H17N3 — CID 91076121

IUPAC1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium
SMILES[CH2-][NH+]1CCN(C2C=CCC=N2)CC1
InChIInChI=1S/C10H17N3/c1-12-6-8-13(9-7-12)10-4-2-3-5-11-10/h2,4-5,10,12H,1,3,6-9H2
InChIKeyDNSBTKXIFWFXJS-UHFFFAOYSA-N
MW179.27 g/mol
LogP-0.66
Rot. Bonds1

About 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium

1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium (PubChem CID 91076121) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium.

Molecular Properties

Compound Name1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium
PubChem CID91076121
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium
SMILES[CH2-][NH+]1CCN(C2C=CCC=N2)CC1
InChIInChI=1S/C10H17N3/c1-12-6-8-13(9-7-12)10-4-2-3-5-11-10/h2,4-5,10,12H,1,3,6-9H2
InChIKeyDNSBTKXIFWFXJS-UHFFFAOYSA-N
XLogP-0.66
TPSA20.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-piperazin-1-yl-2H-pyridin-3-amine
CID 19981942
1-tert-butyl-3,4,4a,8a-tetrahydro-2H-pyrido[2,3-b]pyrazine
CID 58270271
ethane;(Z)-N-(2-piperazin-1-ylethyl)pent-2-en-1-imine
CID 144144783
1-(3-Methyl-2,3-dihydropyridin-2-yl)piperazine
CID 146890252
ethane;7-piperazin-1-yl-3H-azepine
CID 156866991
1-(2,5-Dihydropyridin-2-yl)-4-methanidylpiperazine
CID 91076122
(Z)-N-(2-piperazin-1-ylethyl)pent-2-en-1-imine
CID 144144784
7-piperazin-1-yl-3H-azepine
CID 156866992

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium?
The IUPAC name of 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium (CID 91076121) is 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium.
What is the SMILES notation for 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium?
The canonical SMILES for 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium is [CH2-][NH+]1CCN(C2C=CCC=N2)CC1.
What is the InChIKey of 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium?
The InChIKey is DNSBTKXIFWFXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-12-6-8-13(9-7-12)10-4-2-3-5-11-10/h2,4-5,10,12H,1,3,6-9H2.
What are the key properties of 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium?
1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium has a molecular weight of 179.27 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydropyridin-2-yl)-4-methanidylpiperazin-4-ium is sourced from PubChem (CID 91076121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).