1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol

C44H92N2O3 — CID 58527621

About 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol

1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol (PubChem CID 58527621) has the molecular formula C44H92N2O3 and a molecular weight of 697.23 g/mol. Its IUPAC name is 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol.

Molecular Properties

• Compound Name: 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol
• PubChem CID: 58527621
• Molecular Formula: C44H92N2O3
• Molecular Weight: 697.23 g/mol
• Exact Mass: 696.71
• IUPAC Name: 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol
• SMILES: CCCCCCCCCCCCCCCCC(O)CN(CCCN(C)CC(O)C(C)CCCCCCCCCCCCCC)CC(O)CC
• InChI: InChI=1S/C44H92N2O3/c1-6-9-11-13-15-17-19-21-22-24-26-28-30-32-35-43(48)39-46(38-42(47)8-3)37-33-36-45(5)40-44(49)41(4)34-31-29-27-25-23-20-18-16-14-12-10-7-2/h41-44,47-49H,6-40H2,1-5H3
• InChIKey: VBQNZEKRKWOFIO-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 67.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 40
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.23
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol?

The IUPAC name of 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol (CID 58527621) is 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol.

What is the SMILES notation for 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol?

The canonical SMILES for 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol is CCCCCCCCCCCCCCCCC(O)CN(CCCN(C)CC(O)C(C)CCCCCCCCCCCCCC)CC(O)CC.

What is the InChIKey of 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol?

The InChIKey is VBQNZEKRKWOFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H92N2O3/c1-6-9-11-13-15-17-19-21-22-24-26-28-30-32-35-43(48)39-46(38-42(47)8-3)37-33-36-45(5)40-44(49)41(4)34-31-29-27-25-23-20-18-16-14-12-10-7-2/h41-44,47-49H,6-40H2,1-5H3.

What are the key properties of 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol?

1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol has a molecular weight of 697.23 g/mol, XLogP of 11.70, 40 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-hydroxybutyl-[3-[(2-hydroxy-3-methylheptadecyl)-methylamino]propyl]amino]octadecan-2-ol is sourced from PubChem (CID 58527621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).