1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one

C28H51NO — CID 159986543

IUPAC1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one
SMILESCCCCCCCCCCCCCC(CC(=O)C12CC3CC(CC(C3)C1)C2)N(C)C
InChIInChI=1S/C28H51NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(29(2)3)19-27(30)28-20-23-16-24(21-28)18-25(17-23)22-28/h23-26H,4-22H2,1-3H3
InChIKeyJLKPGMVAUUYMQR-UHFFFAOYSA-N
MW417.72 g/mol
LogP7.79
Rot. Bonds16

About 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one

1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one (PubChem CID 159986543) has the molecular formula C28H51NO and a molecular weight of 417.72 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one
PubChem CID159986543
Molecular FormulaC28H51NO
Molecular Weight417.72 g/mol
Exact Mass417.40
IUPAC Name1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one
SMILESCCCCCCCCCCCCCC(CC(=O)C12CC3CC(CC(C3)C1)C2)N(C)C
InChIInChI=1S/C28H51NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(29(2)3)19-27(30)28-20-23-16-24(21-28)18-25(17-23)22-28/h23-26H,4-22H2,1-3H3
InChIKeyJLKPGMVAUUYMQR-UHFFFAOYSA-N
XLogP7.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.72
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(1-adamantyl)-1-oxotetradecan-3-yl]-dimethylazanium bromide
CID 158726562
1-(1-adamantyl)heptan-1-one
CID 12572511
1-(1-adamantyl)hexadecan-1-one
CID 68814604
N-heptan-2-yladamantane-1-carboxamide
CID 4093732
propyl 3-(dimethylamino)dodecanoate
CID 174840003
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
N,N-dimethylicosan-5-amine
CID 19862397
1-(1-adamantyl)-3,3-diethoxypropan-1-one
CID 115480615
3-(dimethylamino)heptanoic acid
CID 64527773

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one?
The IUPAC name of 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one (CID 159986543) is 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one.
What is the SMILES notation for 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one?
The canonical SMILES for 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one is CCCCCCCCCCCCCC(CC(=O)C12CC3CC(CC(C3)C1)C2)N(C)C.
What is the InChIKey of 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one?
The InChIKey is JLKPGMVAUUYMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-26(29(2)3)19-27(30)28-20-23-16-24(21-28)18-25(17-23)22-28/h23-26H,4-22H2,1-3H3.
What are the key properties of 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one?
1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one has a molecular weight of 417.72 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(dimethylamino)hexadecan-1-one is sourced from PubChem (CID 159986543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).