1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium

C11H17N3 — CID 166017108

IUPAC1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium
SMILES[CH2-][NH+]1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C11H17N3/c1-13-5-7-14(8-6-13)10-11-3-2-4-12-9-11/h2-4,9,13H,1,5-8,10H2
InChIKeyQXUPLNKLQIKVHY-UHFFFAOYSA-N
MW191.28 g/mol
LogP-0.43
Rot. Bonds2

About 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium

1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium (PubChem CID 166017108) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium.

Molecular Properties

Compound Name1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium
PubChem CID166017108
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC Name1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium
SMILES[CH2-][NH+]1CCN(Cc2cccnc2)CC1
InChIInChI=1S/C11H17N3/c1-13-5-7-14(8-6-13)10-11-3-2-4-12-9-11/h2-4,9,13H,1,5-8,10H2
InChIKeyQXUPLNKLQIKVHY-UHFFFAOYSA-N
XLogP-0.43
TPSA20.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
3-[(4,4-difluoropiperidin-1-yl)methyl]pyridine
CID 117007748
1-(2-phenylethyl)-4-(pyridin-3-ylmethyl)piperazine;trihydrobromide
CID 68939346
3-[[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]methyl]pyridine
CID 91916522
1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
CID 42556102
2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-2-ol
CID 63104400
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
4-pyridin-3-yl-1-(pyridin-3-ylmethyl)piperidin-4-ol
CID 126470029
1-(naphthalen-1-ylmethyl)-4-(pyridin-3-ylmethyl)piperazine
CID 770178
1-[(2S)-butan-2-yl]-4-(pyridin-3-ylmethyl)piperazine
CID 786336
2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanamine;hydrochloride
CID 17245035

Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium?
The IUPAC name of 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium (CID 166017108) is 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium.
What is the SMILES notation for 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium?
The canonical SMILES for 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium is [CH2-][NH+]1CCN(Cc2cccnc2)CC1.
What is the InChIKey of 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium?
The InChIKey is QXUPLNKLQIKVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-13-5-7-14(8-6-13)10-11-3-2-4-12-9-11/h2-4,9,13H,1,5-8,10H2.
What are the key properties of 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium?
1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium has a molecular weight of 191.28 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-4-(pyridin-3-ylmethyl)piperazin-1-ium is sourced from PubChem (CID 166017108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).