bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate

C41H74N2O6 — CID 123953777

IUPACbis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate
SMILESCCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(=O)CCN(C)N1CC1
InChIInChI=1S/C41H74N2O6/c1-4-6-8-10-12-20-26-36-47-39(44)30-24-18-14-16-22-28-38(49-41(46)32-33-42(3)43-34-35-43)29-23-17-15-19-25-31-40(45)48-37-27-21-13-11-9-7-5-2/h20-21,26-27,38H,4-19,22-25,28-37H2,1-3H3
InChIKeyATXNDKSVOPFESJ-UHFFFAOYSA-N
MW691.05 g/mol
LogP10.05
Rot. Bonds35

About bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate

bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate (PubChem CID 123953777) has the molecular formula C41H74N2O6 and a molecular weight of 691.05 g/mol. Its IUPAC name is bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate.

Molecular Properties

Compound Namebis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate
PubChem CID123953777
Molecular FormulaC41H74N2O6
Molecular Weight691.05 g/mol
Exact Mass690.55
IUPAC Namebis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate
SMILESCCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(=O)CCN(C)N1CC1
InChIInChI=1S/C41H74N2O6/c1-4-6-8-10-12-20-26-36-47-39(44)30-24-18-14-16-22-28-38(49-41(46)32-33-42(3)43-34-35-43)29-23-17-15-19-25-31-40(45)48-37-27-21-13-11-9-7-5-2/h20-21,26-27,38H,4-19,22-25,28-37H2,1-3H3
InChIKeyATXNDKSVOPFESJ-UHFFFAOYSA-N
XLogP10.05
TPSA85.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.05
LogP ≤ 510.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
bis(non-2-enyl) 9-(4-bromobutanoyloxy)heptadecanedioate
CID 123979530
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
bis[(Z)-non-2-enyl] 9-[5-[methyl(propan-2-yl)amino]pentanoyloxy]heptadecanedioate
CID 58070120
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
hexadecan-8-yl 4-aminobutanoate;9-O-hexadecan-8-yl 1-O-[(Z)-non-2-enyl] nonanedioate
CID 158592077
[(Z)-non-2-enyl] 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126717587
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 135130503
[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096
[(Z)-hept-2-enyl] 8-[2-oxoethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155720041

Frequently Asked Questions

What is the IUPAC name of bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate?
The IUPAC name of bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate (CID 123953777) is bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate.
What is the SMILES notation for bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate?
The canonical SMILES for bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate is CCCCCCC=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=CCCCCCC)OC(=O)CCN(C)N1CC1.
What is the InChIKey of bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate?
The InChIKey is ATXNDKSVOPFESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N2O6/c1-4-6-8-10-12-20-26-36-47-39(44)30-24-18-14-16-22-28-38(49-41(46)32-33-42(3)43-34-35-43)29-23-17-15-19-25-31-40(45)48-37-27-21-13-11-9-7-5-2/h20-21,26-27,38H,4-19,22-25,28-37H2,1-3H3.
What are the key properties of bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate?
bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate has a molecular weight of 691.05 g/mol, XLogP of 10.05, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(non-2-enyl) 9-[3-[aziridin-1-yl(methyl)amino]propanoyloxy]heptadecanedioate is sourced from PubChem (CID 123953777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).