1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium

C22H35N6O+ — CID 7388779

About 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium

1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium (PubChem CID 7388779) has the molecular formula C22H35N6O+ and a molecular weight of 399.56 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium.

Molecular Properties

• Compound Name: 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
• PubChem CID: 7388779
• Molecular Formula: C22H35N6O+
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.29
• IUPAC Name: 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium
• SMILES: CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2cc(C)ccc2C)CC1
• InChI: InChI=1S/C22H34N6O/c1-4-6-20(22-23-24-25-28(22)16-19-7-5-14-29-19)26-10-12-27(13-11-26)21-15-17(2)8-9-18(21)3/h8-9,15,19-20H,4-7,10-14,16H2,1-3H3/p+1/t19-,20+/m0/s1
• InChIKey: CPZALNUVTAZDIR-VQTJNVASSA-O
• XLogP: 1.72
• TPSA: 60.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium?

The IUPAC name of 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium (CID 7388779) is 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium.

What is the SMILES notation for 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium?

The canonical SMILES for 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium is CCC[C@H](c1nnnn1C[C@@H]1CCCO1)[NH+]1CCN(c2cc(C)ccc2C)CC1.

What is the InChIKey of 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium?

The InChIKey is CPZALNUVTAZDIR-VQTJNVASSA-O. The full InChI is InChI=1S/C22H34N6O/c1-4-6-20(22-23-24-25-28(22)16-19-7-5-14-29-19)26-10-12-27(13-11-26)21-15-17(2)8-9-18(21)3/h8-9,15,19-20H,4-7,10-14,16H2,1-3H3/p+1/t19-,20+/m0/s1.

What are the key properties of 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium?

1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium has a molecular weight of 399.56 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,5-dimethylphenyl)-4-[(1R)-1-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]butyl]piperazin-4-ium is sourced from PubChem (CID 7388779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).