2-(hexacosylamino)octadecane-1,3,4-triol

C44H91NO3 — CID 130385037

IUPAC2-(hexacosylamino)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCNC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C44H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45-42(41-46)44(48)43(47)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h42-48H,3-41H2,1-2H3
InChIKeyJPJULDXSXPMASX-UHFFFAOYSA-N
MW682.22 g/mol
LogP13.13
Rot. Bonds42

About 2-(hexacosylamino)octadecane-1,3,4-triol

2-(hexacosylamino)octadecane-1,3,4-triol (PubChem CID 130385037) has the molecular formula C44H91NO3 and a molecular weight of 682.22 g/mol. Its IUPAC name is 2-(hexacosylamino)octadecane-1,3,4-triol.

Molecular Properties

Compound Name2-(hexacosylamino)octadecane-1,3,4-triol
PubChem CID130385037
Molecular FormulaC44H91NO3
Molecular Weight682.22 g/mol
Exact Mass681.70
IUPAC Name2-(hexacosylamino)octadecane-1,3,4-triol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCNC(CO)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C44H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45-42(41-46)44(48)43(47)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h42-48H,3-41H2,1-2H3
InChIKeyJPJULDXSXPMASX-UHFFFAOYSA-N
XLogP13.13
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.22
LogP ≤ 513.13
H-Bond Donors ≤ 54
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 2-(hexacosylamino)octadecane-1,3,4-triol?
The IUPAC name of 2-(hexacosylamino)octadecane-1,3,4-triol (CID 130385037) is 2-(hexacosylamino)octadecane-1,3,4-triol.
What is the SMILES notation for 2-(hexacosylamino)octadecane-1,3,4-triol?
The canonical SMILES for 2-(hexacosylamino)octadecane-1,3,4-triol is CCCCCCCCCCCCCCCCCCCCCCCCCCNC(CO)C(O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of 2-(hexacosylamino)octadecane-1,3,4-triol?
The InChIKey is JPJULDXSXPMASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45-42(41-46)44(48)43(47)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h42-48H,3-41H2,1-2H3.
What are the key properties of 2-(hexacosylamino)octadecane-1,3,4-triol?
2-(hexacosylamino)octadecane-1,3,4-triol has a molecular weight of 682.22 g/mol, XLogP of 13.13, 42 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexacosylamino)octadecane-1,3,4-triol is sourced from PubChem (CID 130385037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).