bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate

C320H628N8O27 — CID 165018155

IUPACbis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCCC)NC(=O)CCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(CC)CC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN1CCN(C)CC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN1CCOCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCCC1
InChIInChI=1S/C55H107NO5.C54H106N2O4.C53H103NO5.2C53H105NO4.C52H102N2O5/c1-5-9-23-34-51(35-24-10-6-2)42-48-60-54(57)40-29-21-17-13-15-19-27-38-53(50-59-47-33-46-56-44-31-32-45-56)39-28-20-16-14-18-22-30-41-55(58)61-49-43-52(36-25-11-7-3)37-26-12-8-4;1-6-10-24-32-51(33-25-11-7-2)41-48-59-53(57)38-30-22-18-14-16-20-28-36-50(40-43-56-46-44-55(5)45-47-56)37-29-21-17-15-19-23-31-39-54(58)60-49-42-52(34-26-12-8-3)35-27-13-9-4;1-5-9-23-31-50(32-24-10-6-2)40-45-58-52(55)37-29-21-17-13-15-19-27-35-49(39-42-54-43-47-57-48-44-54)36-28-20-16-14-18-22-30-38-53(56)59-46-41-51(33-25-11-7-3)34-26-12-8-4;1-8-12-26-34-50(35-27-13-9-2)43-46-57-52(55)40-32-24-20-16-18-22-30-38-49(42-45-54(7)48(5)6)39-31-23-19-17-21-25-33-41-53(56)58-47-44-51(36-28-14-10-3)37-29-15-11-4;1-7-13-27-35-50(36-28-14-8-2)44-47-57-52(55)41-33-25-21-17-19-23-31-39-49(43-46-54(11-5)12-6)40-32-24-20-18-22-26-34-42-53(56)58-48-45-51(37-29-15-9-3)38-30-16-10-4;1-7-11-27-35-47(36-28-12-8-2)45-51(56)58-43-33-25-21-17-15-19-23-31-39-49(53-50(55)41-42-54(5)6)40-32-24-20-16-18-22-26-34-44-59-52(57)46-48(37-29-13-9-3)38-30-14-10-4/h51-53H,5-50H2,1-4H3;50-52H,6-49H2,1-5H3;49-51H,5-48H2,1-4H3;48-51H,8-47H2,1-7H3;49-51H,7-48H2,1-6H3;47-49H,7-46H2,1-6H3,(H,53,55)
InChIKeyKTEQAKTVKMBQNX-UHFFFAOYSA-N
MW5020.57 g/mol
LogP96.41
Rot. Bonds277

About bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate

bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate (PubChem CID 165018155) has the molecular formula C320H628N8O27 and a molecular weight of 5020.57 g/mol. Its IUPAC name is bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
PubChem CID165018155
Molecular FormulaC320H628N8O27
Molecular Weight5020.57 g/mol
Exact Mass5016.80
IUPAC Namebis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCCC)NC(=O)CCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(CC)CC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN1CCN(C)CC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN1CCOCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCCC1
InChIInChI=1S/C55H107NO5.C54H106N2O4.C53H103NO5.2C53H105NO4.C52H102N2O5/c1-5-9-23-34-51(35-24-10-6-2)42-48-60-54(57)40-29-21-17-13-15-19-27-38-53(50-59-47-33-46-56-44-31-32-45-56)39-28-20-16-14-18-22-30-41-55(58)61-49-43-52(36-25-11-7-3)37-26-12-8-4;1-6-10-24-32-51(33-25-11-7-2)41-48-59-53(57)38-30-22-18-14-16-20-28-36-50(40-43-56-46-44-55(5)45-47-56)37-29-21-17-15-19-23-31-39-54(58)60-49-42-52(34-26-12-8-3)35-27-13-9-4;1-5-9-23-31-50(32-24-10-6-2)40-45-58-52(55)37-29-21-17-13-15-19-27-35-49(39-42-54-43-47-57-48-44-54)36-28-20-16-14-18-22-30-38-53(56)59-46-41-51(33-25-11-7-3)34-26-12-8-4;1-8-12-26-34-50(35-27-13-9-2)43-46-57-52(55)40-32-24-20-16-18-22-30-38-49(42-45-54(7)48(5)6)39-31-23-19-17-21-25-33-41-53(56)58-47-44-51(36-28-14-10-3)37-29-15-11-4;1-7-13-27-35-50(36-28-14-8-2)44-47-57-52(55)41-33-25-21-17-19-23-31-39-49(43-46-54(11-5)12-6)40-32-24-20-18-22-26-34-42-53(56)58-48-45-51(37-29-15-9-3)38-30-16-10-4;1-7-11-27-35-47(36-28-12-8-2)45-51(56)58-43-33-25-21-17-15-19-23-31-39-49(53-50(55)41-42-54(5)6)40-32-24-20-16-18-22-26-34-44-59-52(57)46-48(37-29-13-9-3)38-30-14-10-4/h51-53H,5-50H2,1-4H3;50-52H,6-49H2,1-5H3;49-51H,5-48H2,1-4H3;48-51H,8-47H2,1-7H3;49-51H,7-48H2,1-6H3;47-49H,7-46H2,1-6H3,(H,53,55)
InChIKeyKTEQAKTVKMBQNX-UHFFFAOYSA-N
XLogP96.41
TPSA385.84 Ų
H-Bond Donors1
H-Bond Acceptors34
Rotatable Bonds277
Heavy Atoms355
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005020.57
LogP ≤ 596.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate with MolForge

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Related Compounds

bis(3-pentyloctyl) 9-[3-(dimethylamino)propanoylamino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[ethyl(methyl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-[[2-[methyl(propan-2-yl)amino]acetyl]amino]heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxymethyl)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxymethyl)heptadecanedioate;[9-[[2-(dimethylamino)acetyl]amino]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 164952684
bis(3-pentyloctyl) 9-[4-(diethylamino)butoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-(4-methylpiperazin-1-yl)propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[3-[methyl(propan-2-yl)amino]propoxymethyl]heptadecanedioate;bis(3-pentyloctyl) 10-(4-morpholin-4-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 9-(3-piperidin-1-ylpropoxymethyl)heptadecanedioate
CID 165064116
bis(3-pentyloctyl) 10-(4-piperidin-1-ylbutanoyloxy)nonadecanedioate;bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-(4-methylpiperazin-1-yl)propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 165101098
bis(3-butylheptyl) 11-[3-(diethylamino)propoxymethyl]henicosanedioate;bis(3-butylheptyl) 11-[3-(4-methylpiperazin-1-yl)propoxymethyl]henicosanedioate;1-O,19-O-bis(3-butylheptyl) 10-O-(3-morpholin-4-ylpropyl) nonadecane-1,10,19-tricarboxylate;1-O,19-O-bis(3-butylheptyl) 10-O-(3-pyrrolidin-1-ylpropyl) nonadecane-1,10,19-tricarboxylate;[21-(3-butylheptanoyloxy)-11-[4-(diethylamino)butanoyloxy]henicosyl] 3-butylheptanoate;[21-(3-butylheptanoyloxy)-11-[4-(4-methylpiperazin-1-yl)butanoyloxy]henicosyl] 3-butylheptanoate
CID 165053598
bis(3-pentyloctyl) 10-[2-(diethylamino)ethyl]nonadecanedioate;bis(3-pentyloctyl) 10-[2-[ethyl(methyl)amino]ethyl]nonadecanedioate;bis(3-pentyloctyl) 9-[2-[3-(4-methylpiperazin-1-yl)propoxy]-2-oxoethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[2-oxo-2-(2-pyrrolidin-1-ylethoxy)ethyl]heptadecanedioate;bis(3-pentyloctyl) 9-[2-oxo-2-(3-pyrrolidin-1-ylpropoxy)ethyl]heptadecanedioate
CID 165058108
bis(3-pentyloctyl) 9-[(4-methylpiperazin-1-yl)methyl]heptadecanedioate;bis(3-pentyloctyl) 9-(4-morpholin-4-ylbutoxy)heptadecanedioate;bis(3-pentyloctyl) 9-(3-morpholin-4-ylpropoxy)heptadecanedioate;bis(3-pentyloctyl) 9-(3-pyrrolidin-1-ylpropoxy)heptadecanedioate;[9-[4-(diethylamino)butoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[4-(4-methylpiperazin-1-yl)butoxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 162151356
bis(3-butylheptyl) 11-[4-(diethylamino)butoxy]henicosanedioate;bis(3-butylheptyl) 11-[4-[ethyl(methyl)amino]butoxy]henicosanedioate;bis(3-butylheptyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-butylheptyl) 11-[4-[methyl(propan-2-yl)amino]butoxy]henicosanedioate;[21-(3-butylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylheptanoate
CID 164996877
[9-[3-(dimethylamino)propyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[ethyl(methyl)amino]propyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-(4-methylpiperazin-1-yl)propyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-(3-morpholin-4-ylpropyl)-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[17-(3-pentyloctanoyloxy)-9-(3-piperidin-1-ylpropyl)heptadecyl] 3-pentyloctanoate;[17-(3-pentyloctanoyloxy)-9-(3-pyrrolidin-1-ylpropyl)heptadecyl] 3-pentyloctanoate
CID 158484679
bis(3-pentyloctyl) 9-[4-(diethylamino)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-(4-methylpiperazin-1-yl)butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-[4-[methyl(propan-2-yl)amino]butoxy]heptadecanedioate;bis(3-pentyloctyl) 9-(2-pyrrolidin-1-ylacetyl)oxyheptadecanedioate;bis(3-pentyloctyl) 9-(4-pyrrolidin-1-ylbutanoyloxy)heptadecanedioate;[17-(3-pentyloctanoyloxy)-9-(4-pyrrolidin-1-ylbutoxy)heptadecyl] 3-pentyloctanoate
CID 164971354
bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770
1-O-[8-butyl-7-methyl-9-[2-[21-oxo-21-(3-pentyloctoxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanoyl]oxyethyl]-3-pentyltetradecyl] 21-O-(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate
CID 130330138
bis(3-pentyloctyl) 10-[[2-(dimethylamino)acetyl]amino]nonadecanedioate;bis(3-pentyloctyl) 10-[2-(dimethylamino)ethyl]nonadecanedioate;bis(3-pentyloctyl) 10-[[2-[methyl(propan-2-yl)amino]acetyl]amino]nonadecanedioate;[10-[4-(diethylamino)butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 3-pentyloctanoate;[10-[4-[ethyl(methyl)amino]butoxy]-19-(3-pentyloctanoyloxy)nonadecyl] 3-pentyloctanoate
CID 165103891

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate?
The IUPAC name of bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate (CID 165018155) is bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate.
What is the SMILES notation for bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate?
The canonical SMILES for bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCCC)CCCCC)NC(=O)CCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(C)C(C)C.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN(CC)CC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN1CCN(C)CC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)CCN1CCOCC1.CCCCCC(CCCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCCC)CCCCC)COCCCN1CCCC1.
What is the InChIKey of bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate?
The InChIKey is KTEQAKTVKMBQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H107NO5.C54H106N2O4.C53H103NO5.2C53H105NO4.C52H102N2O5/c1-5-9-23-34-51(35-24-10-6-2)42-48-60-54(57)40-29-21-17-13-15-19-27-38-53(50-59-47-33-46-56-44-31-32-45-56)39-28-20-16-14-18-22-30-41-55(58)61-49-43-52(36-25-11-7-3)37-26-12-8-4;1-6-10-24-32-51(33-25-11-7-2)41-48-59-53(57)38-30-22-18-14-16-20-28-36-50(40-43-56-46-44-55(5)45-47-56)37-29-21-17-15-19-23-31-39-54(58)60-49-42-52(34-26-12-8-3)35-27-13-9-4;1-5-9-23-31-50(32-24-10-6-2)40-45-58-52(55)37-29-21-17-13-15-19-27-35-49(39-42-54-43-47-57-48-44-54)36-28-20-16-14-18-22-30-38-53(56)59-46-41-51(33-25-11-7-3)34-26-12-8-4;1-8-12-26-34-50(35-27-13-9-2)43-46-57-52(55)40-32-24-20-16-18-22-30-38-49(42-45-54(7)48(5)6)39-31-23-19-17-21-25-33-41-53(56)58-47-44-51(36-28-14-10-3)37-29-15-11-4;1-7-13-27-35-50(36-28-14-8-2)44-47-57-52(55)41-33-25-21-17-19-23-31-39-49(43-46-54(11-5)12-6)40-32-24-20-18-22-26-34-42-53(56)58-48-45-51(37-29-15-9-3)38-30-16-10-4;1-7-11-27-35-47(36-28-12-8-2)45-51(56)58-43-33-25-21-17-15-19-23-31-39-49(53-50(55)41-42-54(5)6)40-32-24-20-16-18-22-26-34-44-59-52(57)46-48(37-29-13-9-3)38-30-14-10-4/h51-53H,5-50H2,1-4H3;50-52H,6-49H2,1-5H3;49-51H,5-48H2,1-4H3;48-51H,8-47H2,1-7H3;49-51H,7-48H2,1-6H3;47-49H,7-46H2,1-6H3,(H,53,55).
What are the key properties of bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate?
bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate has a molecular weight of 5020.57 g/mol, XLogP of 96.41, 277 rotatable bonds, 1 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 11-[2-(diethylamino)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-(4-methylpiperazin-1-yl)ethyl]henicosanedioate;bis(3-pentyloctyl) 11-[2-[methyl(propan-2-yl)amino]ethyl]henicosanedioate;bis(3-pentyloctyl) 11-(2-morpholin-4-ylethyl)henicosanedioate;bis(3-pentyloctyl) 11-(3-pyrrolidin-1-ylpropoxymethyl)henicosanedioate;[11-[3-(dimethylamino)propanoylamino]-21-(3-pentyloctanoyloxy)henicosyl] 3-pentyloctanoate is sourced from PubChem (CID 165018155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).