1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol

C42H88N2O5 — CID 58527569

IUPAC1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(CCOCCOCCNCC(O)CC)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C42H88N2O5/c1-5-8-10-12-14-16-18-19-21-23-25-27-29-41(46)37-44(31-33-49-35-34-48-32-30-43-36-40(45)7-3)38-42(47)39(4)28-26-24-22-20-17-15-13-11-9-6-2/h39-43,45-47H,5-38H2,1-4H3
InChIKeyMBLFTZNRRJGIRT-UHFFFAOYSA-N
MW701.17 g/mol
LogP9.44
Rot. Bonds41

About 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol

1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol (PubChem CID 58527569) has the molecular formula C42H88N2O5 and a molecular weight of 701.17 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol.

Molecular Properties

Compound Name1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol
PubChem CID58527569
Molecular FormulaC42H88N2O5
Molecular Weight701.17 g/mol
Exact Mass700.67
IUPAC Name1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol
SMILESCCCCCCCCCCCCCCC(O)CN(CCOCCOCCNCC(O)CC)CC(O)C(C)CCCCCCCCCCCC
InChIInChI=1S/C42H88N2O5/c1-5-8-10-12-14-16-18-19-21-23-25-27-29-41(46)37-44(31-33-49-35-34-48-32-30-43-36-40(45)7-3)38-42(47)39(4)28-26-24-22-20-17-15-13-11-9-6-2/h39-43,45-47H,5-38H2,1-4H3
InChIKeyMBLFTZNRRJGIRT-UHFFFAOYSA-N
XLogP9.44
TPSA94.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds41
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.17
LogP ≤ 59.44
H-Bond Donors ≤ 54
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-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol?
The IUPAC name of 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol (CID 58527569) is 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol.
What is the SMILES notation for 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol?
The canonical SMILES for 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol is CCCCCCCCCCCCCCC(O)CN(CCOCCOCCNCC(O)CC)CC(O)C(C)CCCCCCCCCCCC.
What is the InChIKey of 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol?
The InChIKey is MBLFTZNRRJGIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88N2O5/c1-5-8-10-12-14-16-18-19-21-23-25-27-29-41(46)37-44(31-33-49-35-34-48-32-30-43-36-40(45)7-3)38-42(47)39(4)28-26-24-22-20-17-15-13-11-9-6-2/h39-43,45-47H,5-38H2,1-4H3.
What are the key properties of 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol?
1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol has a molecular weight of 701.17 g/mol, XLogP of 9.44, 41 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-hydroxybutylamino)ethoxy]ethoxy]ethyl-(2-hydroxy-3-methylpentadecyl)amino]hexadecan-2-ol is sourced from PubChem (CID 58527569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).