1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol

C32H68N2O2 — CID 21332372

IUPAC1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol
SMILESCCCCCCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCCCCCC
InChIInChI=1S/C32H68N2O2/c1-3-5-7-9-11-13-15-17-21-25-31(35)29-33-27-23-19-20-24-28-34-30-32(36)26-22-18-16-14-12-10-8-6-4-2/h31-36H,3-30H2,1-2H3
InChIKeyLCZZEDZNVLGDGO-UHFFFAOYSA-N
MW512.91 g/mol
LogP8.29
Rot. Bonds31

About 1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol

1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol (PubChem CID 21332372) has the molecular formula C32H68N2O2 and a molecular weight of 512.91 g/mol. Its IUPAC name is 1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol.

Molecular Properties

Compound Name1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol
PubChem CID21332372
Molecular FormulaC32H68N2O2
Molecular Weight512.91 g/mol
Exact Mass512.53
IUPAC Name1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol
SMILESCCCCCCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCCCCCC
InChIInChI=1S/C32H68N2O2/c1-3-5-7-9-11-13-15-17-21-25-31(35)29-33-27-23-19-20-24-28-34-30-32(36)26-22-18-16-14-12-10-8-6-4-2/h31-36H,3-30H2,1-2H3
InChIKeyLCZZEDZNVLGDGO-UHFFFAOYSA-N
XLogP8.29
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.91
LogP ≤ 58.29
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-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol?
The IUPAC name of 1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol (CID 21332372) is 1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol.
What is the SMILES notation for 1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol?
The canonical SMILES for 1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol is CCCCCCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCCCCCC.
What is the InChIKey of 1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol?
The InChIKey is LCZZEDZNVLGDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H68N2O2/c1-3-5-7-9-11-13-15-17-21-25-31(35)29-33-27-23-19-20-24-28-34-30-32(36)26-22-18-16-14-12-10-8-6-4-2/h31-36H,3-30H2,1-2H3.
What are the key properties of 1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol?
1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol has a molecular weight of 512.91 g/mol, XLogP of 8.29, 31 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxytridecylamino)hexylamino]tridecan-2-ol is sourced from PubChem (CID 21332372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).