1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol

C42H88N2O2S2 — CID 171467737

IUPAC1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol
SMILESCCCCCCCCCCCCCCCC(O)CN(CCSSCCNCCCC)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H88N2O2S2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-41(45)39-44(36-38-48-47-37-35-43-34-9-6-3)40-42(46)33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h41-43,45-46H,4-40H2,1-3H3
InChIKeyKLSGOJCAYNNMGY-UHFFFAOYSA-N
MW717.31 g/mol
LogP12.74
Rot. Bonds42

About 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol

1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol (PubChem CID 171467737) has the molecular formula C42H88N2O2S2 and a molecular weight of 717.31 g/mol. Its IUPAC name is 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol.

Molecular Properties

Compound Name1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol
PubChem CID171467737
Molecular FormulaC42H88N2O2S2
Molecular Weight717.31 g/mol
Exact Mass716.63
IUPAC Name1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol
SMILESCCCCCCCCCCCCCCCC(O)CN(CCSSCCNCCCC)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H88N2O2S2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-41(45)39-44(36-38-48-47-37-35-43-34-9-6-3)40-42(46)33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h41-43,45-46H,4-40H2,1-3H3
InChIKeyKLSGOJCAYNNMGY-UHFFFAOYSA-N
XLogP12.74
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.31
LogP ≤ 512.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol?
The IUPAC name of 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol (CID 171467737) is 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol.
What is the SMILES notation for 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol?
The canonical SMILES for 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol is CCCCCCCCCCCCCCCC(O)CN(CCSSCCNCCCC)CC(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol?
The InChIKey is KLSGOJCAYNNMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88N2O2S2/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-41(45)39-44(36-38-48-47-37-35-43-34-9-6-3)40-42(46)33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h41-43,45-46H,4-40H2,1-3H3.
What are the key properties of 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol?
1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol has a molecular weight of 717.31 g/mol, XLogP of 12.74, 42 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(butylamino)ethyldisulfanyl]ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol is sourced from PubChem (CID 171467737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).