2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C23H32N4O+2 — CID 9035607

About 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 9035607) has the molecular formula C23H32N4O+2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• PubChem CID: 9035607
• Molecular Formula: C23H32N4O+2
• Molecular Weight: 380.54 g/mol
• Exact Mass: 380.26
• IUPAC Name: 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
• SMILES: C[C@@H](NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C23H30N4O/c1-18(20-10-9-19-6-2-3-7-21(19)16-20)25-23(28)17-26-12-14-27(15-13-26)22-8-4-5-11-24-22/h4-5,8-11,16,18H,2-3,6-7,12-15,17H2,1H3,(H,25,28)/p+2/t18-/m1/s1
• InChIKey: PTXQEYZNXJTNRO-GOSISDBHSA-P
• XLogP: 0.96
• TPSA: 50.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.54
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The IUPAC name of 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 9035607) is 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

What is the SMILES notation for 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The canonical SMILES for 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is C[C@@H](NC(=O)C[NH+]1CCN(c2cccc[nH+]2)CC1)c1ccc2c(c1)CCCC2.

What is the InChIKey of 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

The InChIKey is PTXQEYZNXJTNRO-GOSISDBHSA-P. The full InChI is InChI=1S/C23H30N4O/c1-18(20-10-9-19-6-2-3-7-21(19)16-20)25-23(28)17-26-12-14-27(15-13-26)22-8-4-5-11-24-22/h4-5,8-11,16,18H,2-3,6-7,12-15,17H2,1H3,(H,25,28)/p+2/t18-/m1/s1.

What are the key properties of 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?

2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 380.54 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 9035607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).