[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium

C20H26ClN3O3S+2 — CID 8787168

About [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium (PubChem CID 8787168) has the molecular formula C20H26ClN3O3S+2 and a molecular weight of 423.97 g/mol. Its IUPAC name is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium.

Molecular Properties

• Compound Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
• PubChem CID: 8787168
• Molecular Formula: C20H26ClN3O3S+2
• Molecular Weight: 423.97 g/mol
• Exact Mass: 423.14
• IUPAC Name: [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
• SMILES: C[NH+](CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Cc1ccc(Cl)s1
• InChI: InChI=1S/C20H24ClN3O3S/c1-22(12-16-3-5-19(21)28-16)13-20(25)24-8-6-23(7-9-24)11-15-2-4-17-18(10-15)27-14-26-17/h2-5,10H,6-9,11-14H2,1H3/p+2
• InChIKey: JNOYODMQIZJGLJ-UHFFFAOYSA-P
• XLogP: 0.07
• TPSA: 47.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.97
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?

The IUPAC name of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium (CID 8787168) is [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium.

What is the SMILES notation for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?

The canonical SMILES for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium is C[NH+](CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Cc1ccc(Cl)s1.

What is the InChIKey of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?

The InChIKey is JNOYODMQIZJGLJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H24ClN3O3S/c1-22(12-16-3-5-19(21)28-16)13-20(25)24-8-6-23(7-9-24)11-15-2-4-17-18(10-15)27-14-26-17/h2-5,10H,6-9,11-14H2,1H3/p+2.

What are the key properties of [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium?

[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium has a molecular weight of 423.97 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium is sourced from PubChem (CID 8787168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).