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

C38H80N2O2S2 — CID 171467710

IUPAC1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol
SMILESCCCCCCCCCCCCCCCC(O)CN(CCSSCCN)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H80N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)35-40(32-34-44-43-33-31-39)36-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36,39H2,1-2H3
InChIKeyHKRCHLUKDQLBPM-UHFFFAOYSA-N
MW661.20 g/mol
LogP11.31
Rot. Bonds38

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

1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol (PubChem CID 171467710) has the molecular formula C38H80N2O2S2 and a molecular weight of 661.20 g/mol. Its IUPAC name is 1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol.

Molecular Properties

Compound Name1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol
PubChem CID171467710
Molecular FormulaC38H80N2O2S2
Molecular Weight661.20 g/mol
Exact Mass660.57
IUPAC Name1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol
SMILESCCCCCCCCCCCCCCCC(O)CN(CCSSCCN)CC(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C38H80N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)35-40(32-34-44-43-33-31-39)36-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36,39H2,1-2H3
InChIKeyHKRCHLUKDQLBPM-UHFFFAOYSA-N
XLogP11.31
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.20
LogP ≤ 511.31
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-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol?
The IUPAC name of 1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol (CID 171467710) is 1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol.
What is the SMILES notation for 1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol?
The canonical SMILES for 1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol is CCCCCCCCCCCCCCCC(O)CN(CCSSCCN)CC(O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol?
The InChIKey is HKRCHLUKDQLBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H80N2O2S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-37(41)35-40(32-34-44-43-33-31-39)36-38(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36,39H2,1-2H3.
What are the key properties of 1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol?
1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol has a molecular weight of 661.20 g/mol, XLogP of 11.31, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyldisulfanyl)ethyl-(2-hydroxyheptadecyl)amino]heptadecan-2-ol is sourced from PubChem (CID 171467710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).