1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium

C18H21N3+2 — CID 6950624

IUPAC1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESC(#Cc1ccccc1)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H19N3/c1-2-7-17(8-3-1)9-6-12-20-13-15-21(16-14-20)18-10-4-5-11-19-18/h1-5,7-8,10-11H,12-16H2/p+2
InChIKeyHNWYYHNINIJIQN-UHFFFAOYSA-P
MW279.39 g/mol
LogP0.26
Rot. Bonds2

About 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium

1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium (PubChem CID 6950624) has the molecular formula C18H21N3+2 and a molecular weight of 279.39 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
PubChem CID6950624
Molecular FormulaC18H21N3+2
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium
SMILESC(#Cc1ccccc1)C[NH+]1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C18H19N3/c1-2-7-17(8-3-1)9-6-12-20-13-15-21(16-14-20)18-10-4-5-11-19-18/h1-5,7-8,10-11H,12-16H2/p+2
InChIKeyHNWYYHNINIJIQN-UHFFFAOYSA-P
XLogP0.26
TPSA21.82 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The IUPAC name of 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium (CID 6950624) is 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium is C(#Cc1ccccc1)C[NH+]1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium?
The InChIKey is HNWYYHNINIJIQN-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H19N3/c1-2-7-17(8-3-1)9-6-12-20-13-15-21(16-14-20)18-10-4-5-11-19-18/h1-5,7-8,10-11H,12-16H2/p+2.
What are the key properties of 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium?
1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium has a molecular weight of 279.39 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)-4-pyridin-1-ium-2-ylpiperazin-1-ium is sourced from PubChem (CID 6950624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).