1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol

C53H111N3O4 — CID 58527541

IUPAC1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCCCCNCCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C53H111N3O4/c1-7-11-14-17-20-23-24-27-30-34-39-51(58)45-55(46-52(59)48(5)37-32-28-25-21-18-15-12-8-2)42-36-31-35-40-54-41-43-56(44-50(57)10-4)47-53(60)49(6)38-33-29-26-22-19-16-13-9-3/h48-54,57-60H,7-47H2,1-6H3
InChIKeyMYIZZCWMLHIVNV-UHFFFAOYSA-N
MW854.49 g/mol
LogP12.85
Rot. Bonds49

About 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol

1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol (PubChem CID 58527541) has the molecular formula C53H111N3O4 and a molecular weight of 854.49 g/mol. Its IUPAC name is 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol.

Molecular Properties

Compound Name1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
PubChem CID58527541
Molecular FormulaC53H111N3O4
Molecular Weight854.49 g/mol
Exact Mass853.86
IUPAC Name1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol
SMILESCCCCCCCCCCCCC(O)CN(CCCCCNCCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC
InChIInChI=1S/C53H111N3O4/c1-7-11-14-17-20-23-24-27-30-34-39-51(58)45-55(46-52(59)48(5)37-32-28-25-21-18-15-12-8-2)42-36-31-35-40-54-41-43-56(44-50(57)10-4)47-53(60)49(6)38-33-29-26-22-19-16-13-9-3/h48-54,57-60H,7-47H2,1-6H3
InChIKeyMYIZZCWMLHIVNV-UHFFFAOYSA-N
XLogP12.85
TPSA99.43 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds49
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.49
LogP ≤ 512.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
The IUPAC name of 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol (CID 58527541) is 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol.
What is the SMILES notation for 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
The canonical SMILES for 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol is CCCCCCCCCCCCC(O)CN(CCCCCNCCN(CC(O)CC)CC(O)C(C)CCCCCCCCCC)CC(O)C(C)CCCCCCCCCC.
What is the InChIKey of 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
The InChIKey is MYIZZCWMLHIVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H111N3O4/c1-7-11-14-17-20-23-24-27-30-34-39-51(58)45-55(46-52(59)48(5)37-32-28-25-21-18-15-12-8-2)42-36-31-35-40-54-41-43-56(44-50(57)10-4)47-53(60)49(6)38-33-29-26-22-19-16-13-9-3/h48-54,57-60H,7-47H2,1-6H3.
What are the key properties of 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol?
1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol has a molecular weight of 854.49 g/mol, XLogP of 12.85, 49 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-[2-hydroxybutyl-(2-hydroxy-3-methyltridecyl)amino]ethylamino]pentyl-(2-hydroxy-3-methyltridecyl)amino]tetradecan-2-ol is sourced from PubChem (CID 58527541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).