(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

C24H41ClN2O2+2 — CID 7179136

About (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (PubChem CID 7179136) has the molecular formula C24H41ClN2O2+2 and a molecular weight of 425.06 g/mol. Its IUPAC name is (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
• PubChem CID: 7179136
• Molecular Formula: C24H41ClN2O2+2
• Molecular Weight: 425.06 g/mol
• Exact Mass: 424.28
• IUPAC Name: (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
• SMILES: CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C24H39ClN2O2/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20/h5-8,18-19,22-24,28H,4,9-17H2,1-3H3/p+2/t19-,22+,23+,24+/m0/s1
• InChIKey: ANIOZVGTOILZGI-GDKQOWJMSA-P
• XLogP: 1.46
• TPSA: 38.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.06
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?

The IUPAC name of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (CID 7179136) is (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

What is the SMILES notation for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?

The canonical SMILES for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is CC(C)[C@H]1CC[C@H](C)C[C@H]1OC[C@H](O)C[NH+]1CC[NH+](Cc2ccc(Cl)cc2)CC1.

What is the InChIKey of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?

The InChIKey is ANIOZVGTOILZGI-GDKQOWJMSA-P. The full InChI is InChI=1S/C24H39ClN2O2/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20/h5-8,18-19,22-24,28H,4,9-17H2,1-3H3/p+2/t19-,22+,23+,24+/m0/s1.

What are the key properties of (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol has a molecular weight of 425.06 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]-3-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 7179136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).