1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium

C22H38N6O+2 — CID 7384271

About 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium

1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium (PubChem CID 7384271) has the molecular formula C22H38N6O+2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium.

Molecular Properties

• Compound Name: 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium
• PubChem CID: 7384271
• Molecular Formula: C22H38N6O+2
• Molecular Weight: 402.59 g/mol
• Exact Mass: 402.31
• IUPAC Name: 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium
• SMILES: CCC(C)(C)n1nnnc1[C@@H](C(C)C)[NH+]1CC[NH+](Cc2ccccc2OC)CC1
• InChI: InChI=1S/C22H36N6O/c1-7-22(4,5)28-21(23-24-25-28)20(17(2)3)27-14-12-26(13-15-27)16-18-10-8-9-11-19(18)29-6/h8-11,17,20H,7,12-16H2,1-6H3/p+2/t20-/m1/s1
• InChIKey: YEFXJKBRACTRNK-HXUWFJFHSA-P
• XLogP: 0.51
• TPSA: 61.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.59
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium?

The IUPAC name of 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium (CID 7384271) is 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium.

What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium?

The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium is CCC(C)(C)n1nnnc1[C@@H](C(C)C)[NH+]1CC[NH+](Cc2ccccc2OC)CC1.

What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium?

The InChIKey is YEFXJKBRACTRNK-HXUWFJFHSA-P. The full InChI is InChI=1S/C22H36N6O/c1-7-22(4,5)28-21(23-24-25-28)20(17(2)3)27-14-12-26(13-15-27)16-18-10-8-9-11-19(18)29-6/h8-11,17,20H,7,12-16H2,1-6H3/p+2/t20-/m1/s1.

What are the key properties of 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium?

1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium has a molecular weight of 402.59 g/mol, XLogP of 0.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methoxyphenyl)methyl]-4-[(1R)-2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine-1,4-diium is sourced from PubChem (CID 7384271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).