6-(azepan-1-yl)-6-oxohexanamide;dodecane

C24H48N2O2 — CID 174982677

IUPAC6-(azepan-1-yl)-6-oxohexanamide;dodecane
SMILESCCCCCCCCCCCC.NC(=O)CCCCC(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O2.C12H26/c13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14;1-3-5-7-9-11-12-10-8-6-4-2/h1-10H2,(H2,13,15);3-12H2,1-2H3
InChIKeyLOQQOXPUXOHOSE-UHFFFAOYSA-N
MW396.66 g/mol
LogP6.36
Rot. Bonds14

About 6-(azepan-1-yl)-6-oxohexanamide;dodecane

6-(azepan-1-yl)-6-oxohexanamide;dodecane (PubChem CID 174982677) has the molecular formula C24H48N2O2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 6-(azepan-1-yl)-6-oxohexanamide;dodecane.

Molecular Properties

Compound Name6-(azepan-1-yl)-6-oxohexanamide;dodecane
PubChem CID174982677
Molecular FormulaC24H48N2O2
Molecular Weight396.66 g/mol
Exact Mass396.37
IUPAC Name6-(azepan-1-yl)-6-oxohexanamide;dodecane
SMILESCCCCCCCCCCCC.NC(=O)CCCCC(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O2.C12H26/c13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14;1-3-5-7-9-11-12-10-8-6-4-2/h1-10H2,(H2,13,15);3-12H2,1-2H3
InChIKeyLOQQOXPUXOHOSE-UHFFFAOYSA-N
XLogP6.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pyrrolidin-1-ylheptadecan-1-one
CID 574649
8-(azonan-1-yl)-8-oxooctanamide
CID 54569305
1-(4-decanoyl-1,4-diazepan-1-yl)decan-1-one
CID 4155089
6-(azepan-1-yl)-6-oxohexanamide;hexane-1,6-diamine
CID 174378277
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
(7Z,13Z)-1-pyrrolidin-1-yldocosa-7,13-dien-1-one
CID 91705104
1-pyrrolidin-1-yloctadec-11-yn-1-one
CID 574709
1-pyrrolidin-1-yloctadec-6-en-1-one
CID 574885
(8Z,12Z)-1-pyrrolidin-1-yloctadeca-8,12-dien-1-one
CID 91705036
9-methyl-1-pyrrolidin-1-yltetradecan-1-one
CID 91705079
1-piperidin-1-ylnonane-1,3-dione
CID 134893639

Frequently Asked Questions

What is the IUPAC name of 6-(azepan-1-yl)-6-oxohexanamide;dodecane?
The IUPAC name of 6-(azepan-1-yl)-6-oxohexanamide;dodecane (CID 174982677) is 6-(azepan-1-yl)-6-oxohexanamide;dodecane.
What is the SMILES notation for 6-(azepan-1-yl)-6-oxohexanamide;dodecane?
The canonical SMILES for 6-(azepan-1-yl)-6-oxohexanamide;dodecane is CCCCCCCCCCCC.NC(=O)CCCCC(=O)N1CCCCCC1.
What is the InChIKey of 6-(azepan-1-yl)-6-oxohexanamide;dodecane?
The InChIKey is LOQQOXPUXOHOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.C12H26/c13-11(15)7-3-4-8-12(16)14-9-5-1-2-6-10-14;1-3-5-7-9-11-12-10-8-6-4-2/h1-10H2,(H2,13,15);3-12H2,1-2H3.
What are the key properties of 6-(azepan-1-yl)-6-oxohexanamide;dodecane?
6-(azepan-1-yl)-6-oxohexanamide;dodecane has a molecular weight of 396.66 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-1-yl)-6-oxohexanamide;dodecane is sourced from PubChem (CID 174982677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).