1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

C18H22ClN3O2+2 — CID 9035516

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (PubChem CID 9035516) has the molecular formula C18H22ClN3O2+2 and a molecular weight of 347.85 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.

Molecular Properties

• Compound Name: 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
• PubChem CID: 9035516
• Molecular Formula: C18H22ClN3O2+2
• Molecular Weight: 347.85 g/mol
• Exact Mass: 347.14
• IUPAC Name: 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
• SMILES: Clc1cc(C[NH+]2CCN(c3cccc[nH+]3)CC2)cc2c1OCCO2
• InChI: InChI=1S/C18H20ClN3O2/c19-15-11-14(12-16-18(15)24-10-9-23-16)13-21-5-7-22(8-6-21)17-3-1-2-4-20-17/h1-4,11-12H,5-10,13H2/p+2
• InChIKey: KLVKBACEZXBRPT-UHFFFAOYSA-P
• XLogP: 0.83
• TPSA: 40.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.85
LogP ≤ 5	0.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?

The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium (CID 9035516) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium.

What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?

The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is Clc1cc(C[NH+]2CCN(c3cccc[nH+]3)CC2)cc2c1OCCO2.

What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?

The InChIKey is KLVKBACEZXBRPT-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20ClN3O2/c19-15-11-14(12-16-18(15)24-10-9-23-16)13-21-5-7-22(8-6-21)17-3-1-2-4-20-17/h1-4,11-12H,5-10,13H2/p+2.

What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium?

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium has a molecular weight of 347.85 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium is sourced from PubChem (CID 9035516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).