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

C42H78N2O5 — CID 58070111

IUPACbis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)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)/b27-21-,28-22-
InChIKeyLKZPIZMQFGKMAS-ZDSKVHJSSA-N
MW691.09 g/mol
LogP10.66
Rot. Bonds36

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

bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate (PubChem CID 58070111) has the molecular formula C42H78N2O5 and a molecular weight of 691.09 g/mol. Its IUPAC name is bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
PubChem CID58070111
Molecular FormulaC42H78N2O5
Molecular Weight691.09 g/mol
Exact Mass690.59
IUPAC Namebis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)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)/b27-21-,28-22-
InChIKeyLKZPIZMQFGKMAS-ZDSKVHJSSA-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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Frequently Asked Questions

What is the IUPAC name of bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate?
The IUPAC name of bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate (CID 58070111) is bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate.
What is the SMILES notation for bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate?
The canonical SMILES for bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)CC(=O)NCCCN(C)C.
What is the InChIKey of bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate?
The InChIKey is LKZPIZMQFGKMAS-ZDSKVHJSSA-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)/b27-21-,28-22-.
What are the key properties of bis[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate?
bis[(Z)-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[(Z)-non-2-enyl] 9-[2-[3-(dimethylamino)propylamino]-2-oxoethyl]heptadecanedioate is sourced from PubChem (CID 58070111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).