1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol

C34H70N2O4 — CID 86269949

About 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol

1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol (PubChem CID 86269949) has the molecular formula C34H70N2O4 and a molecular weight of 570.94 g/mol. Its IUPAC name is 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol
• PubChem CID: 86269949
• Molecular Formula: C34H70N2O4
• Molecular Weight: 570.94 g/mol
• Exact Mass: 570.53
• IUPAC Name: 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol
• SMILES: CCCCCCCCCCCCOCC(O)CN1CCN(CC(O)COCCCCCCCCCCCC)CC1
• InChI: InChI=1S/C34H70N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-39-31-33(37)29-35-23-25-36(26-24-35)30-34(38)32-40-28-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3
• InChIKey: NYCIGCZGEBDPDJ-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 65.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 30
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.94
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol (CID 86269949) is 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol is CCCCCCCCCCCCOCC(O)CN1CCN(CC(O)COCCCCCCCCCCCC)CC1.

What is the InChIKey of 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol?

The InChIKey is NYCIGCZGEBDPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N2O4/c1-3-5-7-9-11-13-15-17-19-21-27-39-31-33(37)29-35-23-25-36(26-24-35)30-34(38)32-40-28-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3.

What are the key properties of 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol?

1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol has a molecular weight of 570.94 g/mol, XLogP of 7.20, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-dodecoxy-3-[4-(3-dodecoxy-2-hydroxypropyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 86269949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).