bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate

C43H81N3O4 — CID 156544711

IUPACbis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)CCCCN1CNCN(C)C1
InChIInChI=1S/C43H81N3O4/c1-4-6-8-10-12-20-28-36-49-42(47)33-24-18-14-16-22-30-41(32-26-27-35-46-39-44-38-45(3)40-46)31-23-17-15-19-25-34-43(48)50-37-29-21-13-11-9-7-5-2/h20-21,28-29,41,44H,4-19,22-27,30-40H2,1-3H3/b28-20+,29-21+
InChIKeyHKMXESQUURTDOT-IABPKXMJSA-N
MW704.14 g/mol
LogP11.08
Rot. Bonds35

About bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate

bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate (PubChem CID 156544711) has the molecular formula C43H81N3O4 and a molecular weight of 704.14 g/mol. Its IUPAC name is bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate.

Molecular Properties

Compound Namebis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate
PubChem CID156544711
Molecular FormulaC43H81N3O4
Molecular Weight704.14 g/mol
Exact Mass703.62
IUPAC Namebis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)CCCCN1CNCN(C)C1
InChIInChI=1S/C43H81N3O4/c1-4-6-8-10-12-20-28-36-49-42(47)33-24-18-14-16-22-30-41(32-26-27-35-46-39-44-38-45(3)40-46)31-23-17-15-19-25-34-43(48)50-37-29-21-13-11-9-7-5-2/h20-21,28-29,41,44H,4-19,22-27,30-40H2,1-3H3/b28-20+,29-21+
InChIKeyHKMXESQUURTDOT-IABPKXMJSA-N
XLogP11.08
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.14
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(Z)-oct-2-enyl] 11-[2-(dimethylamino)ethyl]icosanoate
CID 167102599
[(Z)-tridec-2-enyl] 6-[2-(dimethylamino)ethyl]pentadecanoate
CID 167102584
bis[(Z)-non-2-enyl] 9-(4-imidazolidin-1-ylbutanoyloxy)heptadecanedioate
CID 166831602
bis[(E)-non-2-enyl] 9-(bromomethyl)heptadecanedioate
CID 146415867
oct-2-enyl hexadecanoate
CID 154498237
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450
[(Z)-non-2-enyl] decanoate
CID 88564768
[(Z)-undec-2-enyl] 8-(2-oxoethyl)heptadecanoate
CID 169098024
bis(undec-2-enyl) 7-hydroxytridecanedioate
CID 123671747
bis[(Z)-non-2-enyl] 9-[5-(dimethylamino)-2-oxopentyl]heptadecanedioate
CID 118654376
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655

Frequently Asked Questions

What is the IUPAC name of bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate?
The IUPAC name of bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate (CID 156544711) is bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate.
What is the SMILES notation for bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate?
The canonical SMILES for bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate is CCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)CCCCN1CNCN(C)C1.
What is the InChIKey of bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate?
The InChIKey is HKMXESQUURTDOT-IABPKXMJSA-N. The full InChI is InChI=1S/C43H81N3O4/c1-4-6-8-10-12-20-28-36-49-42(47)33-24-18-14-16-22-30-41(32-26-27-35-46-39-44-38-45(3)40-46)31-23-17-15-19-25-34-43(48)50-37-29-21-13-11-9-7-5-2/h20-21,28-29,41,44H,4-19,22-27,30-40H2,1-3H3/b28-20+,29-21+.
What are the key properties of bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate?
bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate has a molecular weight of 704.14 g/mol, XLogP of 11.08, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-non-2-enyl] 9-[4-(3-methyl-1,3,5-triazinan-1-yl)butyl]heptadecanedioate is sourced from PubChem (CID 156544711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).