1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate

C151H291N3O19 — CID 165020733

IUPAC1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(C)CC.CCCCCC/C=C\COC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)OC/C=C\CCCCCC)OC(=O)OCCN1CCCC1
InChIInChI=1S/C54H107NO5.C53H105NO5.C44H79NO9/c1-7-12-26-36-50(37-27-13-8-2)44-48-59-53(56)42-32-24-20-16-18-22-30-40-52(58-47-35-34-46-55(6)11-5)41-31-23-19-17-21-25-33-43-54(57)60-49-45-51(38-28-14-9-3)39-29-15-10-4;1-7-11-25-35-49(36-26-12-8-2)43-47-58-52(55)41-31-23-19-15-17-21-29-39-51(57-46-34-33-45-54(5)6)40-30-22-18-16-20-24-32-42-53(56)59-48-44-50(37-27-13-9-3)38-28-14-10-4;1-3-5-7-9-13-19-27-36-49-42(46)51-38-29-21-15-11-17-23-31-41(54-44(48)53-40-35-45-33-25-26-34-45)32-24-18-12-16-22-30-39-52-43(47)50-37-28-20-14-10-8-6-4-2/h50-52H,7-49H2,1-6H3;49-51H,7-48H2,1-6H3;19-20,27-28,41H,3-18,21-26,29-40H2,1-2H3/b;;27-19-,28-20-
InChIKeyLCSGBVNSONFMET-WXNZLDRLSA-N
MW2452.99 g/mol
LogP45.13
Rot. Bonds133

About 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate

1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate (PubChem CID 165020733) has the molecular formula C151H291N3O19 and a molecular weight of 2452.99 g/mol. Its IUPAC name is 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate.

Molecular Properties

Compound Name1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate
PubChem CID165020733
Molecular FormulaC151H291N3O19
Molecular Weight2452.99 g/mol
Exact Mass2451.19
IUPAC Name1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(C)CC.CCCCCC/C=C\COC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)OC/C=C\CCCCCC)OC(=O)OCCN1CCCC1
InChIInChI=1S/C54H107NO5.C53H105NO5.C44H79NO9/c1-7-12-26-36-50(37-27-13-8-2)44-48-59-53(56)42-32-24-20-16-18-22-30-40-52(58-47-35-34-46-55(6)11-5)41-31-23-19-17-21-25-33-43-54(57)60-49-45-51(38-28-14-9-3)39-29-15-10-4;1-7-11-25-35-49(36-26-12-8-2)43-47-58-52(55)41-31-23-19-15-17-21-29-39-51(57-46-34-33-45-54(5)6)40-30-22-18-16-20-24-32-42-53(56)59-48-44-50(37-27-13-9-3)38-28-14-10-4;1-3-5-7-9-13-19-27-36-49-42(46)51-38-29-21-15-11-17-23-31-41(54-44(48)53-40-35-45-33-25-26-34-45)32-24-18-12-16-22-30-39-52-43(47)50-37-28-20-14-10-8-6-4-2/h50-52H,7-49H2,1-6H3;49-51H,7-48H2,1-6H3;19-20,27-28,41H,3-18,21-26,29-40H2,1-2H3/b;;27-19-,28-20-
InChIKeyLCSGBVNSONFMET-WXNZLDRLSA-N
XLogP45.13
TPSA239.97 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds133
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002452.99
LogP ≤ 545.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

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 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate with MolForge

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Related Compounds

bis[(Z)-non-2-enyl] 9-(2-pyrrolidin-1-ylethoxymethoxy)heptadecanedioate;3-(dimethylamino)propyl 10-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]decanoate;3-[ethyl(methyl)amino]propyl 10-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]decanoate;3-(4-methylpiperazin-1-yl)propyl 10-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]decanoate;3-pyrrolidin-1-ylpropyl 10-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]decanoate
CID 165107696
[3-[4-(dimethylamino)butoxycarbonyloxy]-13-octanoyloxytridecyl] 9-pentyltetradecanoate
CID 167133559
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
bis(4-butyldecyl) 10-(4-piperidin-1-ylbutoxy)nonadecanedioate
CID 118403633
bis[(Z)-non-2-enyl] 9-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]heptadecanedioate
CID 58070013
2-[1-[1,15-bis[1-(3-pentyloctoxy)ethoxy]pentadecan-8-yloxy]ethoxy]-N,N-dimethylethanamine;1-O,19-O-bis(3-pentyloctyl) 10-O-(3-piperidin-1-ylpropyl) nonadecane-1,10,19-tricarboxylate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylethoxycarbonyloxy)heptadecanedioate;10-O-[3-(diethylamino)propyl] 1-O,19-O-bis(3-pentyloctyl) nonadecane-1,10,19-tricarboxylate;10-O-[3-(4-methylpiperazin-1-yl)propyl] 1-O,19-O-bis(3-pentyloctyl) nonadecane-1,10,19-tricarboxylate;3-pyrrolidin-1-ylpropyl 12-(3-pentyloctanoyloxy)-2-[10-(3-pentyloctanoyloxy)decyl]dodecanoate
CID 165013627
9-[3-(dimethylamino)propoxycarbonyloxy]nonadecyl hexanoate
CID 118168841
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655
[3-[3-(dimethylamino)propoxycarbonyloxy]-13-octanoyloxytridecyl] 3-octylundecanoate
CID 118168848
4-(dimethylamino)butyl [(19Z,22Z)-octacosa-19,22-dien-11-yl] carbonate
CID 90466297
bis[(Z)-non-3-enyl] 9-[5-(dimethylamino)pentyl]heptadecanedioate
CID 167577890
[(12Z,15Z)-3-[4-(dimethylamino)butanoyloxy]henicosa-12,15-dienyl] 7-hexyltridecanoate
CID 118168896

Frequently Asked Questions

What is the IUPAC name of 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate?
The IUPAC name of 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate (CID 165020733) is 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate.
What is the SMILES notation for 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate?
The canonical SMILES for 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCCN(C)CC.CCCCCC/C=C\COC(=O)OCCCCCCCCC(CCCCCCCCOC(=O)OC/C=C\CCCCCC)OC(=O)OCCN1CCCC1.
What is the InChIKey of 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate?
The InChIKey is LCSGBVNSONFMET-WXNZLDRLSA-N. The full InChI is InChI=1S/C54H107NO5.C53H105NO5.C44H79NO9/c1-7-12-26-36-50(37-27-13-8-2)44-48-59-53(56)42-32-24-20-16-18-22-30-40-52(58-47-35-34-46-55(6)11-5)41-31-23-19-17-21-25-33-43-54(57)60-49-45-51(38-28-14-9-3)39-29-15-10-4;1-7-11-25-35-49(36-26-12-8-2)43-47-58-52(55)41-31-23-19-15-17-21-29-39-51(57-46-34-33-45-54(5)6)40-30-22-18-16-20-24-32-42-53(56)59-48-44-50(37-27-13-9-3)38-28-14-10-4;1-3-5-7-9-13-19-27-36-49-42(46)51-38-29-21-15-11-17-23-31-41(54-44(48)53-40-35-45-33-25-26-34-45)32-24-18-12-16-22-30-39-52-43(47)50-37-28-20-14-10-8-6-4-2/h50-52H,7-49H2,1-6H3;49-51H,7-48H2,1-6H3;19-20,27-28,41H,3-18,21-26,29-40H2,1-2H3/b;;27-19-,28-20-.
What are the key properties of 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate?
1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate has a molecular weight of 2452.99 g/mol, XLogP of 45.13, 133 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,17-bis[[(Z)-non-2-enoxy]carbonyloxy]heptadecan-9-yl 2-pyrrolidin-1-ylethyl carbonate;bis(3-pentyloctyl) 11-[4-(dimethylamino)butoxy]henicosanedioate;bis(3-pentyloctyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate is sourced from PubChem (CID 165020733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).