4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol

C74H151NO3 — CID 87253731

IUPAC4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(O)CN(CCO)CC(O)CC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C74H151NO3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-71(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-73(77)69-75(65-66-76)70-74(78)68-72(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h71-74,76-78H,5-70H2,1-4H3
InChIKeySBKBWLFZMUZTAJ-UHFFFAOYSA-N
MW1103.03 g/mol
LogP24.50
Rot. Bonds70

About 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol

4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol (PubChem CID 87253731) has the molecular formula C74H151NO3 and a molecular weight of 1103.03 g/mol. Its IUPAC name is 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol.

Molecular Properties

Compound Name4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol
PubChem CID87253731
Molecular FormulaC74H151NO3
Molecular Weight1103.03 g/mol
Exact Mass1102.17
IUPAC Name4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol
SMILESCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(O)CN(CCO)CC(O)CC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C74H151NO3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-71(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-73(77)69-75(65-66-76)70-74(78)68-72(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h71-74,76-78H,5-70H2,1-4H3
InChIKeySBKBWLFZMUZTAJ-UHFFFAOYSA-N
XLogP24.50
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds70
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.03
LogP ≤ 524.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol?
The IUPAC name of 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol (CID 87253731) is 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol.
What is the SMILES notation for 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol?
The canonical SMILES for 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(O)CN(CCO)CC(O)CC(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol?
The InChIKey is SBKBWLFZMUZTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H151NO3/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-71(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)67-73(77)69-75(65-66-76)70-74(78)68-72(63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h71-74,76-78H,5-70H2,1-4H3.
What are the key properties of 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol?
4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol has a molecular weight of 1103.03 g/mol, XLogP of 24.50, 70 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexadecyl-1-[(4-hexadecyl-2-hydroxyicosyl)-(2-hydroxyethyl)amino]icosan-2-ol is sourced from PubChem (CID 87253731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).