1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol

C27H58N2O2 — CID 21332363

IUPAC1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol
SMILESCCCCCCCCCC(O)CNCCCCCNCC(O)CCCCCCCCC
InChIInChI=1S/C27H58N2O2/c1-3-5-7-9-11-13-16-20-26(30)24-28-22-18-15-19-23-29-25-27(31)21-17-14-12-10-8-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyYMHGPUKVUSGQHD-UHFFFAOYSA-N
MW442.77 g/mol
LogP6.34
Rot. Bonds26

About 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol

1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol (PubChem CID 21332363) has the molecular formula C27H58N2O2 and a molecular weight of 442.77 g/mol. Its IUPAC name is 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol.

Molecular Properties

Compound Name1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol
PubChem CID21332363
Molecular FormulaC27H58N2O2
Molecular Weight442.77 g/mol
Exact Mass442.45
IUPAC Name1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol
SMILESCCCCCCCCCC(O)CNCCCCCNCC(O)CCCCCCCCC
InChIInChI=1S/C27H58N2O2/c1-3-5-7-9-11-13-16-20-26(30)24-28-22-18-15-19-23-29-25-27(31)21-17-14-12-10-8-6-4-2/h26-31H,3-25H2,1-2H3
InChIKeyYMHGPUKVUSGQHD-UHFFFAOYSA-N
XLogP6.34
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.77
LogP ≤ 56.34
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 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol?
The IUPAC name of 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol (CID 21332363) is 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol.
What is the SMILES notation for 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol?
The canonical SMILES for 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol is CCCCCCCCCC(O)CNCCCCCNCC(O)CCCCCCCCC.
What is the InChIKey of 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol?
The InChIKey is YMHGPUKVUSGQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H58N2O2/c1-3-5-7-9-11-13-16-20-26(30)24-28-22-18-15-19-23-29-25-27(31)21-17-14-12-10-8-6-4-2/h26-31H,3-25H2,1-2H3.
What are the key properties of 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol?
1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol has a molecular weight of 442.77 g/mol, XLogP of 6.34, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-hydroxyundecylamino)pentylamino]undecan-2-ol is sourced from PubChem (CID 21332363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).