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

C167H312N4O22 — CID 158543680

IUPACbis[(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
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCCOCCC(CN(C)C)OCCCCCCC(=O)OC/C=C\CCCCCC.CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC(=O)OC)OC(=O)CCCN(C)C.COC(=O)CCCCCCC/C=C\CCCCCCCCOCCC(CN(C)C)OCCCCCCCC/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C44H83NO6.C44H83NO4.C41H75NO6.C38H71NO6/c1-45(2)41-42(51-39-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-44(47)49-4)37-40-50-38-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-43(46)48-3;1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-30-33-37-42(49-44(47)40-36-41-45(2)3)38-34-31-28-25-22-19-16-14-17-20-23-26-29-32-35-39-43(46)48-4;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;1-5-7-9-11-13-17-25-32-44-37(40)27-21-15-19-23-30-42-34-29-36(35-39(3)4)43-31-24-20-16-22-28-38(41)45-33-26-18-14-12-10-8-6-2/h5-8,42H,9-41H2,1-4H3;12-14,17,42H,5-11,15-16,18-41H2,1-4H3;21-22,27-28,38H,5-20,23-26,29-37H2,1-4H3;17-18,25-26,36H,5-16,19-24,27-35H2,1-4H3/b7-5-,8-6-;13-12-,17-14-;27-21-,28-22-;25-17-,26-18-
InChIKeyHOVNWKIQDDEAFX-AGRHTHQRSA-N
MW2728.34 g/mol
LogP45.19
Rot. Bonds147

About 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

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 (PubChem CID 158543680) has the molecular formula C167H312N4O22 and a molecular weight of 2728.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis[(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
PubChem CID158543680
Molecular FormulaC167H312N4O22
Molecular Weight2728.34 g/mol
Exact Mass2726.34
IUPAC Namebis[(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
SMILESCCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCCOCCC(CN(C)C)OCCCCCCC(=O)OC/C=C\CCCCCC.CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC(=O)OC)OC(=O)CCCN(C)C.COC(=O)CCCCCCC/C=C\CCCCCCCCOCCC(CN(C)C)OCCCCCCCC/C=C\CCCCCCCC(=O)OC
InChIInChI=1S/C44H83NO6.C44H83NO4.C41H75NO6.C38H71NO6/c1-45(2)41-42(51-39-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-44(47)49-4)37-40-50-38-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-43(46)48-3;1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-30-33-37-42(49-44(47)40-36-41-45(2)3)38-34-31-28-25-22-19-16-14-17-20-23-26-29-32-35-39-43(46)48-4;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;1-5-7-9-11-13-17-25-32-44-37(40)27-21-15-19-23-30-42-34-29-36(35-39(3)4)43-31-24-20-16-22-28-38(41)45-33-26-18-14-12-10-8-6-2/h5-8,42H,9-41H2,1-4H3;12-14,17,42H,5-11,15-16,18-41H2,1-4H3;21-22,27-28,38H,5-20,23-26,29-37H2,1-4H3;17-18,25-26,36H,5-16,19-24,27-35H2,1-4H3/b7-5-,8-6-;13-12-,17-14-;27-21-,28-22-;25-17-,26-18-
InChIKeyHOVNWKIQDDEAFX-AGRHTHQRSA-N
XLogP45.19
TPSA286.58 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds147
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002728.34
LogP ≤ 545.19
H-Bond Donors ≤ 50
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[(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 with MolForge

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Related Compounds

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
[(Z)-non-2-enyl] 9-[4-(dimethylamino)-3-[7-[(Z)-non-2-enoxy]-7-oxoheptoxy]butoxy]nonanoate
CID 118591741
non-2-enyl 9-[4-(dimethylamino)butanoyloxy]-17-non-2-enoxyheptadecanoate
CID 123545182
[(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 7-[1-(dimethylamino)-4-(7-oxoheptadec-10-enoxy)butan-2-yl]oxyheptanoate
CID 123911089
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
1-O-[(Z)-dodec-3-enyl] 11-O-[(Z)-undec-2-enyl] 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 58070074
methyl (Z)-19-[4-(dimethylamino)butanoyloxy]octacos-7-enoate
CID 71815122
1-O-[(Z)-non-2-enyl] 9-O-tridecan-7-yl nonanedioate
CID 157416257
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896
ethyl 8-[4-(dimethylamino)butanoyloxy]heptacosa-18,21-dienoate
CID 123151918

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCC/C=C\COC(=O)CCCCCCCC(CCCCCCCC(=O)OC/C=C\CCCCCC)OC(=O)CCCN(C)C.CCCCCC/C=C\COC(=O)CCCCCCOCCC(CN(C)C)OCCCCCCC(=O)OC/C=C\CCCCCC.CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCC/C=C\CCCCCCCC(=O)OC)OC(=O)CCCN(C)C.COC(=O)CCCCCCC/C=C\CCCCCCCCOCCC(CN(C)C)OCCCCCCCC/C=C\CCCCCCCC(=O)OC.
What is the InChIKey of 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?
The InChIKey is HOVNWKIQDDEAFX-AGRHTHQRSA-N. The full InChI is InChI=1S/C44H83NO6.C44H83NO4.C41H75NO6.C38H71NO6/c1-45(2)41-42(51-39-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-36-44(47)49-4)37-40-50-38-33-29-25-21-17-13-9-5-7-11-15-19-23-27-31-35-43(46)48-3;1-5-6-7-8-9-10-11-12-13-15-18-21-24-27-30-33-37-42(49-44(47)40-36-41-45(2)3)38-34-31-28-25-22-19-16-14-17-20-23-26-29-32-35-39-43(46)48-4;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;1-5-7-9-11-13-17-25-32-44-37(40)27-21-15-19-23-30-42-34-29-36(35-39(3)4)43-31-24-20-16-22-28-38(41)45-33-26-18-14-12-10-8-6-2/h5-8,42H,9-41H2,1-4H3;12-14,17,42H,5-11,15-16,18-41H2,1-4H3;21-22,27-28,38H,5-20,23-26,29-37H2,1-4H3;17-18,25-26,36H,5-16,19-24,27-35H2,1-4H3/b7-5-,8-6-;13-12-,17-14-;27-21-,28-22-;25-17-,26-18-.
What are the key properties of 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?
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 has a molecular weight of 2728.34 g/mol, XLogP of 45.19, 147 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158543680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).