6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol

C28H60N2O2 — CID 11798078

IUPAC6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol
SMILESCCCCC(CCCCCCC(CCCC)NCCCCCCO)NCCCCCCO
InChIInChI=1S/C28H60N2O2/c1-3-5-19-27(29-23-15-9-11-17-25-31)21-13-7-8-14-22-28(20-6-4-2)30-24-16-10-12-18-26-32/h27-32H,3-26H2,1-2H3
InChIKeyXVOVSMJFVFAATI-UHFFFAOYSA-N
MW456.80 g/mol
LogP6.73
Rot. Bonds27

About 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol

6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol (PubChem CID 11798078) has the molecular formula C28H60N2O2 and a molecular weight of 456.80 g/mol. Its IUPAC name is 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol.

Molecular Properties

Compound Name6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol
PubChem CID11798078
Molecular FormulaC28H60N2O2
Molecular Weight456.80 g/mol
Exact Mass456.47
IUPAC Name6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol
SMILESCCCCC(CCCCCCC(CCCC)NCCCCCCO)NCCCCCCO
InChIInChI=1S/C28H60N2O2/c1-3-5-19-27(29-23-15-9-11-17-25-31)21-13-7-8-14-22-28(20-6-4-2)30-24-16-10-12-18-26-32/h27-32H,3-26H2,1-2H3
InChIKeyXVOVSMJFVFAATI-UHFFFAOYSA-N
XLogP6.73
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.80
LogP ≤ 56.73
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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Related Compounds

5-[13-(5-hydroxypentylamino)nonadecan-7-ylamino]pentan-1-ol
CID 15272899
1-(4-hydroxybutylamino)icosan-1-ol
CID 57137086
1-(4-hydroxybutylamino)tetracosan-1-ol
CID 88518032
3-(octadecylamino)pentane-1,5-diol;hydrochloride
CID 173050552
3-(propylamino)dodecan-1-ol
CID 114078400
N-pentyloctan-4-amine
CID 106023306
2-(2-hydroxyethylamino)hexadecan-1-ol
CID 87123579
N-tridecylpentadecan-3-amine
CID 88820168
3-[3-(dimethylamino)propylamino]dodecan-1-ol
CID 169107448
1-(3-hydroxypropylamino)decan-1-ol
CID 57171427
2-(hexylamino)pentan-1-ol
CID 155661034
1-(3-hydroxypropylamino)octan-1-ol
CID 57106869

Frequently Asked Questions

What is the IUPAC name of 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol?
The IUPAC name of 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol (CID 11798078) is 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol.
What is the SMILES notation for 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol?
The canonical SMILES for 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol is CCCCC(CCCCCCC(CCCC)NCCCCCCO)NCCCCCCO.
What is the InChIKey of 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol?
The InChIKey is XVOVSMJFVFAATI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2O2/c1-3-5-19-27(29-23-15-9-11-17-25-31)21-13-7-8-14-22-28(20-6-4-2)30-24-16-10-12-18-26-32/h27-32H,3-26H2,1-2H3.
What are the key properties of 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol?
6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol has a molecular weight of 456.80 g/mol, XLogP of 6.73, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[12-(6-hydroxyhexylamino)hexadecan-5-ylamino]hexan-1-ol is sourced from PubChem (CID 11798078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).