(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol

C18H32N2O2+2 — CID 6952514

About (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol

(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 6952514) has the molecular formula C18H32N2O2+2 and a molecular weight of 308.47 g/mol. Its IUPAC name is (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
• PubChem CID: 6952514
• Molecular Formula: C18H32N2O2+2
• Molecular Weight: 308.47 g/mol
• Exact Mass: 308.25
• IUPAC Name: (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
• SMILES: Cc1cc(OC[C@H](O)C[NH+]2CC[NH+](C)CC2)ccc1C(C)C
• InChI: InChI=1S/C18H30N2O2/c1-14(2)18-6-5-17(11-15(18)3)22-13-16(21)12-20-9-7-19(4)8-10-20/h5-6,11,14,16,21H,7-10,12-13H2,1-4H3/p+2/t16-/m1/s1
• InChIKey: CHLYOUYAVJEDKQ-MRXNPFEDSA-P
• XLogP: -0.73
• TPSA: 38.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.47
LogP ≤ 5	-0.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?

The IUPAC name of (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol (CID 6952514) is (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol.

What is the SMILES notation for (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?

The canonical SMILES for (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol is Cc1cc(OC[C@H](O)C[NH+]2CC[NH+](C)CC2)ccc1C(C)C.

What is the InChIKey of (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?

The InChIKey is CHLYOUYAVJEDKQ-MRXNPFEDSA-P. The full InChI is InChI=1S/C18H30N2O2/c1-14(2)18-6-5-17(11-15(18)3)22-13-16(21)12-20-9-7-19(4)8-10-20/h5-6,11,14,16,21H,7-10,12-13H2,1-4H3/p+2/t16-/m1/s1.

What are the key properties of (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?

(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 308.47 g/mol, XLogP of -0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(4-methylpiperazine-1,4-diium-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 6952514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).