1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium

C22H34ClN6O+ — CID 7098061

About 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium

1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium (PubChem CID 7098061) has the molecular formula C22H34ClN6O+ and a molecular weight of 434.01 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium.

Molecular Properties

• Compound Name: 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
• PubChem CID: 7098061
• Molecular Formula: C22H34ClN6O+
• Molecular Weight: 434.01 g/mol
• Exact Mass: 433.25
• IUPAC Name: 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium
• SMILES: CCCC[C@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCN(c2cc(Cl)ccc2C)CC1
• InChI: InChI=1S/C22H33ClN6O/c1-3-4-7-20(22-24-25-26-29(22)16-19-6-5-14-30-19)27-10-12-28(13-11-27)21-15-18(23)9-8-17(21)2/h8-9,15,19-20H,3-7,10-14,16H2,1-2H3/p+1/t19-,20-/m1/s1
• InChIKey: OGUBPMJTJBZRDL-WOJBJXKFSA-O
• XLogP: 2.45
• TPSA: 60.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.01
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium?

The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium (CID 7098061) is 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium.

What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium?

The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium is CCCC[C@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCN(c2cc(Cl)ccc2C)CC1.

What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium?

The InChIKey is OGUBPMJTJBZRDL-WOJBJXKFSA-O. The full InChI is InChI=1S/C22H33ClN6O/c1-3-4-7-20(22-24-25-26-29(22)16-19-6-5-14-30-19)27-10-12-28(13-11-27)21-15-18(23)9-8-17(21)2/h8-9,15,19-20H,3-7,10-14,16H2,1-2H3/p+1/t19-,20-/m1/s1.

What are the key properties of 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium?

1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium has a molecular weight of 434.01 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-chloro-2-methylphenyl)-4-[(1R)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]pentyl]piperazin-4-ium is sourced from PubChem (CID 7098061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).