6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide

C41H83N3O2 — CID 59961361

IUPAC6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C41H83N3O2/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-31-36-42-41(46)43-37-32-29-30-35-40(45)44(38-33-27-14-11-8-5-2)39-34-28-15-12-9-6-3/h4-39H2,1-3H3,(H2,42,43,46)
InChIKeyYJRQACMXFTZFAE-UHFFFAOYSA-N
MW650.13 g/mol
LogP12.66
Rot. Bonds37

About 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide

6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide (PubChem CID 59961361) has the molecular formula C41H83N3O2 and a molecular weight of 650.13 g/mol. Its IUPAC name is 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide.

Molecular Properties

Compound Name6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
PubChem CID59961361
Molecular FormulaC41H83N3O2
Molecular Weight650.13 g/mol
Exact Mass649.65
IUPAC Name6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)NCCCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C41H83N3O2/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-31-36-42-41(46)43-37-32-29-30-35-40(45)44(38-33-27-14-11-8-5-2)39-34-28-15-12-9-6-3/h4-39H2,1-3H3,(H2,42,43,46)
InChIKeyYJRQACMXFTZFAE-UHFFFAOYSA-N
XLogP12.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 512.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dioctadecyl-N-pentylhexanediamide
CID 174301276
N,N-didecyl-8-(octylamino)octanamide
CID 172581253
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-dioctyltetradecanamide
CID 169083302
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)pentanamide
CID 532896
4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide
CID 164875605
N,N-bis[3-[(2-aminoacetyl)amino]propyl]dodecanamide
CID 129151974
N',N'-dioctylhexanediamide
CID 53437404
3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid
CID 21328693
N-[2-[octanoyl-[2-(octanoylamino)ethyl]amino]ethyl]octanamide
CID 90402751

Frequently Asked Questions

What is the IUPAC name of 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide?
The IUPAC name of 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide (CID 59961361) is 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide.
What is the SMILES notation for 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide?
The canonical SMILES for 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide is CCCCCCCCCCCCCCCCCCNC(=O)NCCCCCC(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide?
The InChIKey is YJRQACMXFTZFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83N3O2/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-26-31-36-42-41(46)43-37-32-29-30-35-40(45)44(38-33-27-14-11-8-5-2)39-34-28-15-12-9-6-3/h4-39H2,1-3H3,(H2,42,43,46).
What are the key properties of 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide?
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide has a molecular weight of 650.13 g/mol, XLogP of 12.66, 37 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide is sourced from PubChem (CID 59961361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).