1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol

C36H76N2O2 — CID 21332370

IUPAC1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol
SMILESCCCCCCCCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCCCCCCCC
InChIInChI=1S/C36H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-25-29-35(39)33-37-31-27-23-24-28-32-38-34-36(40)30-26-22-20-18-16-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3
InChIKeyCHPVMSWSSQLZJN-UHFFFAOYSA-N
MW569.02 g/mol
LogP9.85
Rot. Bonds35

About 1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol

1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol (PubChem CID 21332370) has the molecular formula C36H76N2O2 and a molecular weight of 569.02 g/mol. Its IUPAC name is 1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol.

Molecular Properties

Compound Name1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol
PubChem CID21332370
Molecular FormulaC36H76N2O2
Molecular Weight569.02 g/mol
Exact Mass568.59
IUPAC Name1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol
SMILESCCCCCCCCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCCCCCCCC
InChIInChI=1S/C36H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-25-29-35(39)33-37-31-27-23-24-28-32-38-34-36(40)30-26-22-20-18-16-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3
InChIKeyCHPVMSWSSQLZJN-UHFFFAOYSA-N
XLogP9.85
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 59.85
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-hydroxypentadecylamino)hexylamino]pentadecan-2-ol?
The IUPAC name of 1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol (CID 21332370) is 1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol.
What is the SMILES notation for 1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol?
The canonical SMILES for 1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol is CCCCCCCCCCCCCC(O)CNCCCCCCNCC(O)CCCCCCCCCCCCC.
What is the InChIKey of 1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol?
The InChIKey is CHPVMSWSSQLZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H76N2O2/c1-3-5-7-9-11-13-15-17-19-21-25-29-35(39)33-37-31-27-23-24-28-32-38-34-36(40)30-26-22-20-18-16-14-12-10-8-6-4-2/h35-40H,3-34H2,1-2H3.
What are the key properties of 1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol?
1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol has a molecular weight of 569.02 g/mol, XLogP of 9.85, 35 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-hydroxypentadecylamino)hexylamino]pentadecan-2-ol is sourced from PubChem (CID 21332370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).