1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol

C63H130N2O5 — CID 118243041

About 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol

1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol (PubChem CID 118243041) has the molecular formula C63H130N2O5 and a molecular weight of 995.74 g/mol. Its IUPAC name is 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol
• PubChem CID: 118243041
• Molecular Formula: C63H130N2O5
• Molecular Weight: 995.74 g/mol
• Exact Mass: 995.00
• IUPAC Name: 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol
• SMILES: CCCCCCCCCCC(C)C(C)CN(CCOCCOCCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC
• InChI: InChI=1S/C63H130N2O5/c1-10-14-18-22-26-30-34-38-42-56(5)60(9)52-64(53-61(66)57(6)43-39-35-31-27-23-19-15-11-2)46-48-69-50-51-70-49-47-65(54-62(67)58(7)44-40-36-32-28-24-20-16-12-3)55-63(68)59(8)45-41-37-33-29-25-21-17-13-4/h56-63,66-68H,10-55H2,1-9H3
• InChIKey: QZCHAROOLPKSRT-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 85.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 57
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.74
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol?

The IUPAC name of 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol (CID 118243041) is 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol.

What is the SMILES notation for 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol?

The canonical SMILES for 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol is CCCCCCCCCCC(C)C(C)CN(CCOCCOCCN(CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC.

What is the InChIKey of 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol?

The InChIKey is QZCHAROOLPKSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H130N2O5/c1-10-14-18-22-26-30-34-38-42-56(5)60(9)52-64(53-61(66)57(6)43-39-35-31-27-23-19-15-11-2)46-48-69-50-51-70-49-47-65(54-62(67)58(7)44-40-36-32-28-24-20-16-12-3)55-63(68)59(8)45-41-37-33-29-25-21-17-13-4/h56-63,66-68H,10-55H2,1-9H3.

What are the key properties of 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol?

1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol has a molecular weight of 995.74 g/mol, XLogP of 17.01, 57 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[2-[bis(2-hydroxy-3-methyltridecyl)amino]ethoxy]ethoxy]ethyl-(2,3-dimethyltridecyl)amino]-3-methyltridecan-2-ol is sourced from PubChem (CID 118243041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).