1-(dimethylamino)-11-hexylheptadecan-6-one

C25H51NO — CID 170053331

IUPAC1-(dimethylamino)-11-hexylheptadecan-6-one
SMILESCCCCCCC(CCCCCC)CCCCC(=O)CCCCCN(C)C
InChIInChI=1S/C25H51NO/c1-5-7-9-12-18-24(19-13-10-8-6-2)20-15-16-22-25(27)21-14-11-17-23-26(3)4/h24H,5-23H2,1-4H3
InChIKeyYARKXFJLVCLPOL-UHFFFAOYSA-N
MW381.69 g/mol
LogP7.79
Rot. Bonds21

About 1-(dimethylamino)-11-hexylheptadecan-6-one

1-(dimethylamino)-11-hexylheptadecan-6-one (PubChem CID 170053331) has the molecular formula C25H51NO and a molecular weight of 381.69 g/mol. Its IUPAC name is 1-(dimethylamino)-11-hexylheptadecan-6-one.

Molecular Properties

Compound Name1-(dimethylamino)-11-hexylheptadecan-6-one
PubChem CID170053331
Molecular FormulaC25H51NO
Molecular Weight381.69 g/mol
Exact Mass381.40
IUPAC Name1-(dimethylamino)-11-hexylheptadecan-6-one
SMILESCCCCCCC(CCCCCC)CCCCC(=O)CCCCCN(C)C
InChIInChI=1S/C25H51NO/c1-5-7-9-12-18-24(19-13-10-8-6-2)20-15-16-22-25(27)21-14-11-17-23-26(3)4/h24H,5-23H2,1-4H3
InChIKeyYARKXFJLVCLPOL-UHFFFAOYSA-N
XLogP7.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.69
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

23-dodecylpentatriacontan-12-one
CID 140659228
(6R)-16-decyl-1-(dimethylamino)-6-ethylhexacosan-7-one
CID 88890446
bis(4-pentylnonyl) 11-[6-(dimethylamino)hexyl]henicosanedioate
CID 167633857
1-(dimethylamino)nonan-3-one
CID 115345762
N,N-dimethyl-4-pentyldecan-1-amine
CID 154963901
1-[heptyl(methylamino)amino]-11-hexylnonadecan-8-one
CID 156876103
1-O-(4-butylnonyl) 17-O-(4-pentylnonyl) 9-[4-(dimethylamino)butyl]heptadecanedioate
CID 170101276
1-(dimethylamino)nonadecan-3-one;hydrochloride
CID 160791865
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
N,N-dimethylhexan-1-amine;hexanediamide
CID 174907483
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-11-hexylheptadecan-6-one?
The IUPAC name of 1-(dimethylamino)-11-hexylheptadecan-6-one (CID 170053331) is 1-(dimethylamino)-11-hexylheptadecan-6-one.
What is the SMILES notation for 1-(dimethylamino)-11-hexylheptadecan-6-one?
The canonical SMILES for 1-(dimethylamino)-11-hexylheptadecan-6-one is CCCCCCC(CCCCCC)CCCCC(=O)CCCCCN(C)C.
What is the InChIKey of 1-(dimethylamino)-11-hexylheptadecan-6-one?
The InChIKey is YARKXFJLVCLPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO/c1-5-7-9-12-18-24(19-13-10-8-6-2)20-15-16-22-25(27)21-14-11-17-23-26(3)4/h24H,5-23H2,1-4H3.
What are the key properties of 1-(dimethylamino)-11-hexylheptadecan-6-one?
1-(dimethylamino)-11-hexylheptadecan-6-one has a molecular weight of 381.69 g/mol, XLogP of 7.79, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-11-hexylheptadecan-6-one is sourced from PubChem (CID 170053331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).