3-(hexacosylamino)nonadec-1-ene-4,5-diol

C45H91NO2 — CID 156900184

IUPAC3-(hexacosylamino)nonadec-1-ene-4,5-diol
SMILESC=CC(NCCCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C45H91NO2/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46-43(6-3)45(48)44(47)41-39-37-35-33-31-18-16-14-12-10-8-5-2/h6,43-48H,3-5,7-42H2,1-2H3
InChIKeyHTANHOMNPPQPBU-UHFFFAOYSA-N
MW678.23 g/mol
LogP14.33
Rot. Bonds42

About 3-(hexacosylamino)nonadec-1-ene-4,5-diol

3-(hexacosylamino)nonadec-1-ene-4,5-diol (PubChem CID 156900184) has the molecular formula C45H91NO2 and a molecular weight of 678.23 g/mol. Its IUPAC name is 3-(hexacosylamino)nonadec-1-ene-4,5-diol.

Molecular Properties

Compound Name3-(hexacosylamino)nonadec-1-ene-4,5-diol
PubChem CID156900184
Molecular FormulaC45H91NO2
Molecular Weight678.23 g/mol
Exact Mass677.70
IUPAC Name3-(hexacosylamino)nonadec-1-ene-4,5-diol
SMILESC=CC(NCCCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC
InChIInChI=1S/C45H91NO2/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46-43(6-3)45(48)44(47)41-39-37-35-33-31-18-16-14-12-10-8-5-2/h6,43-48H,3-5,7-42H2,1-2H3
InChIKeyHTANHOMNPPQPBU-UHFFFAOYSA-N
XLogP14.33
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.23
LogP ≤ 514.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(hexacosylamino)nonadec-1-ene-4,5-diol?
The IUPAC name of 3-(hexacosylamino)nonadec-1-ene-4,5-diol (CID 156900184) is 3-(hexacosylamino)nonadec-1-ene-4,5-diol.
What is the SMILES notation for 3-(hexacosylamino)nonadec-1-ene-4,5-diol?
The canonical SMILES for 3-(hexacosylamino)nonadec-1-ene-4,5-diol is C=CC(NCCCCCCCCCCCCCCCCCCCCCCCCCC)C(O)C(O)CCCCCCCCCCCCCC.
What is the InChIKey of 3-(hexacosylamino)nonadec-1-ene-4,5-diol?
The InChIKey is HTANHOMNPPQPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H91NO2/c1-4-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-46-43(6-3)45(48)44(47)41-39-37-35-33-31-18-16-14-12-10-8-5-2/h6,43-48H,3-5,7-42H2,1-2H3.
What are the key properties of 3-(hexacosylamino)nonadec-1-ene-4,5-diol?
3-(hexacosylamino)nonadec-1-ene-4,5-diol has a molecular weight of 678.23 g/mol, XLogP of 14.33, 42 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexacosylamino)nonadec-1-ene-4,5-diol is sourced from PubChem (CID 156900184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).