1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol

C18H30N2O4+2 — CID 4745966

About 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol (PubChem CID 4745966) has the molecular formula C18H30N2O4+2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
• PubChem CID: 4745966
• Molecular Formula: C18H30N2O4+2
• Molecular Weight: 338.45 g/mol
• Exact Mass: 338.22
• IUPAC Name: 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol
• SMILES: CC(C)OCC(O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C18H28N2O4/c1-14(2)22-12-16(21)11-20-7-5-19(6-8-20)10-15-3-4-17-18(9-15)24-13-23-17/h3-4,9,14,16,21H,5-8,10-13H2,1-2H3/p+2
• InChIKey: MYHVLLKAKXNNDP-UHFFFAOYSA-P
• XLogP: -1.52
• TPSA: 56.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.45
LogP ≤ 5	-1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol?

The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol (CID 4745966) is 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol.

What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol?

The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol is CC(C)OCC(O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol?

The InChIKey is MYHVLLKAKXNNDP-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H28N2O4/c1-14(2)22-12-16(21)11-20-7-5-19(6-8-20)10-15-3-4-17-18(9-15)24-13-23-17/h3-4,9,14,16,21H,5-8,10-13H2,1-2H3/p+2.

What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol?

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol has a molecular weight of 338.45 g/mol, XLogP of -1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-3-propan-2-yloxypropan-2-ol is sourced from PubChem (CID 4745966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).