bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate

C42H78N2O5 — CID 76686521

IUPACbis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
SMILESCCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)CC(=O)NCCCN(C)C
InChIInChI=1S/C42H78N2O5/c1-5-7-9-11-13-21-27-36-48-41(46)32-25-19-15-17-23-30-39(38-40(45)43-34-29-35-44(3)4)31-24-18-16-20-26-33-42(47)49-37-28-22-14-12-10-8-6-2/h21-22,27-28,39H,5-20,23-26,29-38H2,1-4H3,(H,43,45)
InChIKeyLKZPIZMQFGKMAS-UHFFFAOYSA-N
MW691.09 g/mol
LogP10.66
Rot. Bonds36

About bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate

bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate (PubChem CID 76686521) has the molecular formula C42H78N2O5 and a molecular weight of 691.09 g/mol. Its IUPAC name is bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate.

Molecular Properties

Compound Namebis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
PubChem CID76686521
Molecular FormulaC42H78N2O5
Molecular Weight691.09 g/mol
Exact Mass690.59
IUPAC Namebis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
SMILESCCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)CC(=O)NCCCN(C)C
InChIInChI=1S/C42H78N2O5/c1-5-7-9-11-13-21-27-36-48-41(46)32-25-19-15-17-23-30-39(38-40(45)43-34-29-35-44(3)4)31-24-18-16-20-26-33-42(47)49-37-28-22-14-12-10-8-6-2/h21-22,27-28,39H,5-20,23-26,29-38H2,1-4H3,(H,43,45)
InChIKeyLKZPIZMQFGKMAS-UHFFFAOYSA-N
XLogP10.66
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.09
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propylpentanoylamino)ethyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 162658603
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CID 89625327
Isostearyl dilinoleamidopropyl betainate chloride
CID 131635020
3-Pentyloctyl 8-[4-(dimethylamino)butanoyl-[6-fluoro-7-oxo-7-(3-pentyloctoxy)heptyl]amino]octadec-2-enoate
CID 169107680
3-(dimethylamino)propyl 10-[[(Z)-4,4-difluoronon-2-enyl]amino]-2-[8-[[(Z)-4,4-difluoronon-2-enyl]amino]-8-oxooctyl]-10-oxodecanoate
CID 172202325
[6-[3-(Dimethylamino)propylcarbamoyloxymethyl]-5-(octadecylcarbamoyl)cyclohex-2-en-1-yl] acetate
CID 21266132
[6-[3-(Dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl octadecanoate
CID 21266138
[1-(3-Acetyltetradecanoylamino)-2-methylpropyl] octadec-9-enoate
CID 53746624
3-(3-Acetyloctadec-9-enoylamino)propyl hexadecanoate
CID 53978248
bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoylamino]heptadecanedioate
CID 58070068
bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
CID 58070111
[(E)-3-[(3S,4E)-6-acetyloxy-3-methyl-12-oxo-1-azacyclododec-4-en-2-yl]but-2-enyl] acetate
CID 59865194

Frequently Asked Questions

What is the IUPAC name of bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate?
The IUPAC name of bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate (CID 76686521) is bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate.
What is the SMILES notation for bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate?
The canonical SMILES for bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate is CCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)CC(=O)NCCCN(C)C.
What is the InChIKey of bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate?
The InChIKey is LKZPIZMQFGKMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N2O5/c1-5-7-9-11-13-21-27-36-48-41(46)32-25-19-15-17-23-30-39(38-40(45)43-34-29-35-44(3)4)31-24-18-16-20-26-33-42(47)49-37-28-22-14-12-10-8-6-2/h21-22,27-28,39H,5-20,23-26,29-38H2,1-4H3,(H,43,45).
What are the key properties of bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate?
bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate has a molecular weight of 691.09 g/mol, XLogP of 10.66, 36 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(non-2-enyl) 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate is sourced from PubChem (CID 76686521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).