bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

C170H312N4O24 — CID 163617151

IUPACbis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)OC(=O)CCCN(C)C.CCCCCCCCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCCCCCCC)OC(=O)CCCN(C)C.CN(C)CCCC(=O)OC(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCC/C=C\CCCCCCCC(=O)O.COC(=O)CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC(=O)OC)OC(=O)CCCN(C)C
InChIInChI=1S/C45H79NO6.C43H79NO6.C41H79NO6.C41H75NO6/c1-46(2)41-35-40-45(49)52-42(36-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-38-43(47)50-3)37-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-39-44(48)51-4;1-44(2)39-33-38-43(49)50-40(34-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-36-41(45)46)35-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-37-42(47)48;2*1-5-7-9-11-13-21-27-36-46-39(43)32-25-19-15-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-16-20-26-33-40(44)47-37-28-22-14-12-10-8-6-2/h5-6,9-10,17-18,21-22,42H,7-8,11-16,19-20,23-41H2,1-4H3;3-4,7-8,40H,5-6,9-39H2,1-2H3,(H,45,46)(H,47,48);38H,5-37H2,1-4H3;21-22,27-28,38H,5-20,23-26,29-37H2,1-4H3/b9-5-,10-6-,21-17-,22-18-;7-3-,8-4-;;27-21+,28-22+
InChIKeyHKYSNEXHTUZLPN-ADRKWMBJSA-N
MW2796.37 g/mol
LogP46.31
Rot. Bonds148

About bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate

bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (PubChem CID 163617151) has the molecular formula C170H312N4O24 and a molecular weight of 2796.37 g/mol. Its IUPAC name is bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.

Molecular Properties

Compound Namebis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
PubChem CID163617151
Molecular FormulaC170H312N4O24
Molecular Weight2796.37 g/mol
Exact Mass2794.33
IUPAC Namebis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate
SMILESCCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)OC(=O)CCCN(C)C.CCCCCCCCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCCCCCCC)OC(=O)CCCN(C)C.CN(C)CCCC(=O)OC(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCC/C=C\CCCCCCCC(=O)O.COC(=O)CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC(=O)OC)OC(=O)CCCN(C)C
InChIInChI=1S/C45H79NO6.C43H79NO6.C41H79NO6.C41H75NO6/c1-46(2)41-35-40-45(49)52-42(36-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-38-43(47)50-3)37-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-39-44(48)51-4;1-44(2)39-33-38-43(49)50-40(34-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-36-41(45)46)35-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-37-42(47)48;2*1-5-7-9-11-13-21-27-36-46-39(43)32-25-19-15-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-16-20-26-33-40(44)47-37-28-22-14-12-10-8-6-2/h5-6,9-10,17-18,21-22,42H,7-8,11-16,19-20,23-41H2,1-4H3;3-4,7-8,40H,5-6,9-39H2,1-2H3,(H,45,46)(H,47,48);38H,5-37H2,1-4H3;21-22,27-28,38H,5-20,23-26,29-37H2,1-4H3/b9-5-,10-6-,21-17-,22-18-;7-3-,8-4-;;27-21+,28-22+
InChIKeyHKYSNEXHTUZLPN-ADRKWMBJSA-N
XLogP46.31
TPSA350.56 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds148
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002796.37
LogP ≤ 546.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

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'}

Analyze bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate with MolForge

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Related Compounds

(19Z,22Z)-9-[4-(dimethylamino)butanoyloxy]octacosa-19,22-dienoic acid
CID 118061575
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
[(Z)-non-2-enyl] 10-[4-(dimethylamino)butanoyloxy]nonadecanoate
CID 71815262
bis[(Z)-oct-2-enyl] 8-[4-(dimethylamino)butanoyloxy]pentadecanedioate
CID 58069916
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
(Z)-21-[4-(dimethylamino)butanoyloxy]triacont-9-enoic acid
CID 90008950
(Z)-21-[4-(dimethylamino)butanoyloxy]heptacos-9-enoic acid
CID 90009054
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;methyl (9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienoate;methyl (Z)-16-[4-(dimethylamino)-3-[(Z)-octadec-9-enoxy]butoxy]hexadec-8-enoate;[(Z)-non-2-enyl] 7-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]heptanoate
CID 162154758
bis[(Z)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;methyl (9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienoate;methyl (Z)-18-[4-(dimethylamino)-3-[(Z)-18-methoxy-18-oxooctadec-9-enoxy]butoxy]octadec-9-enoate;[(Z)-non-2-enyl] 7-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]heptanoate
CID 158543680
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918

Frequently Asked Questions

What is the IUPAC name of bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The IUPAC name of bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate (CID 163617151) is bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate.
What is the SMILES notation for bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The canonical SMILES for bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate is CCCCCC/C=C/COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C/CCCCCC)OC(=O)CCCN(C)C.CCCCCCCCCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCCCCCCCC)OC(=O)CCCN(C)C.CN(C)CCCC(=O)OC(CCCCCCCC/C=C\CCCCCCCC(=O)O)CCCCCCCC/C=C\CCCCCCCC(=O)O.COC(=O)CCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC(=O)OC)OC(=O)CCCN(C)C.
What is the InChIKey of bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
The InChIKey is HKYSNEXHTUZLPN-ADRKWMBJSA-N. The full InChI is InChI=1S/C45H79NO6.C43H79NO6.C41H79NO6.C41H75NO6/c1-46(2)41-35-40-45(49)52-42(36-31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-38-43(47)50-3)37-32-28-24-20-16-12-8-6-10-14-18-22-26-30-34-39-44(48)51-4;1-44(2)39-33-38-43(49)50-40(34-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-36-41(45)46)35-30-26-22-18-14-10-6-4-8-12-16-20-24-28-32-37-42(47)48;2*1-5-7-9-11-13-21-27-36-46-39(43)32-25-19-15-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-16-20-26-33-40(44)47-37-28-22-14-12-10-8-6-2/h5-6,9-10,17-18,21-22,42H,7-8,11-16,19-20,23-41H2,1-4H3;3-4,7-8,40H,5-6,9-39H2,1-2H3,(H,45,46)(H,47,48);38H,5-37H2,1-4H3;21-22,27-28,38H,5-20,23-26,29-37H2,1-4H3/b9-5-,10-6-,21-17-,22-18-;7-3-,8-4-;;27-21+,28-22+.
What are the key properties of bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate?
bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate has a molecular weight of 2796.37 g/mol, XLogP of 46.31, 148 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-non-2-enyl] 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;(9Z,28Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-9,28-dienedioic acid;dimethyl (6Z,9Z,28Z,31Z)-19-[4-(dimethylamino)butanoyloxy]heptatriaconta-6,9,28,31-tetraenedioate;dinonyl 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate is sourced from PubChem (CID 163617151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).