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

C308H596N8O35 — CID 165053598

IUPACbis(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
SMILESCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OC(=O)CCCN(CC)CC.CCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OC(=O)CCCN1CCN(C)CC1.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)C(=O)OCCCN1CCCC1.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)C(=O)OCCCN1CCOCC1.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)COCCCN(CC)CC.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)COCCCN1CCN(C)CC1
InChIInChI=1S/C52H100N2O6.C52H102N2O5.C51H97NO7.C51H97NO6.C51H99NO6.C51H101NO5/c1-6-10-31-47(32-11-7-2)45-51(56)58-43-28-24-20-16-14-18-22-26-35-49(60-50(55)37-30-38-54-41-39-53(5)40-42-54)36-27-23-19-15-17-21-25-29-44-59-52(57)46-48(33-12-8-3)34-13-9-4;1-6-10-29-48(30-11-7-2)37-45-58-51(55)35-26-22-18-14-16-20-24-33-50(47-57-44-28-39-54-42-40-53(5)41-43-54)34-25-21-17-15-19-23-27-36-52(56)59-46-38-49(31-12-8-3)32-13-9-4;1-5-9-28-46(29-10-6-2)36-42-57-49(53)34-25-21-17-13-15-19-23-32-48(51(55)59-41-27-38-52-39-44-56-45-40-52)33-24-20-16-14-18-22-26-35-50(54)58-43-37-47(30-11-7-3)31-12-8-4;1-5-9-30-46(31-10-6-2)38-44-56-49(53)36-25-21-17-13-15-19-23-34-48(51(55)58-43-29-42-52-40-27-28-41-52)35-24-20-16-14-18-22-26-37-50(54)57-45-39-47(32-11-7-3)33-12-8-4;1-7-13-34-46(35-14-8-2)44-50(54)56-42-31-27-23-19-17-21-25-29-38-48(58-49(53)40-33-41-52(11-5)12-6)39-30-26-22-18-20-24-28-32-43-57-51(55)45-47(36-15-9-3)37-16-10-4;1-7-13-32-47(33-14-8-2)40-44-56-50(53)38-29-25-21-17-19-23-27-36-49(46-55-43-31-42-52(11-5)12-6)37-28-24-20-18-22-26-30-39-51(54)57-45-41-48(34-15-9-3)35-16-10-4/h47-49H,6-46H2,1-5H3;48-50H,6-47H2,1-5H3;46-48H,5-45H2,1-4H3;46-48H,5-45H2,1-4H3;46-48H,7-45H2,1-6H3;47-49H,7-46H2,1-6H3
InChIKeyQAYGKKPVQUJDNJ-UHFFFAOYSA-N
MW4972.18 g/mol
LogP86.34
Rot. Bonds264

About 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

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 (PubChem CID 165053598) has the molecular formula C308H596N8O35 and a molecular weight of 4972.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebis(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
PubChem CID165053598
Molecular FormulaC308H596N8O35
Molecular Weight4972.18 g/mol
Exact Mass4968.51
IUPAC Namebis(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
SMILESCCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OC(=O)CCCN(CC)CC.CCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OC(=O)CCCN1CCN(C)CC1.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)C(=O)OCCCN1CCCC1.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)C(=O)OCCCN1CCOCC1.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)COCCCN(CC)CC.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)COCCCN1CCN(C)CC1
InChIInChI=1S/C52H100N2O6.C52H102N2O5.C51H97NO7.C51H97NO6.C51H99NO6.C51H101NO5/c1-6-10-31-47(32-11-7-2)45-51(56)58-43-28-24-20-16-14-18-22-26-35-49(60-50(55)37-30-38-54-41-39-53(5)40-42-54)36-27-23-19-15-17-21-25-29-44-59-52(57)46-48(33-12-8-3)34-13-9-4;1-6-10-29-48(30-11-7-2)37-45-58-51(55)35-26-22-18-14-16-20-24-33-50(47-57-44-28-39-54-42-40-53(5)41-43-54)34-25-21-17-15-19-23-27-36-52(56)59-46-38-49(31-12-8-3)32-13-9-4;1-5-9-28-46(29-10-6-2)36-42-57-49(53)34-25-21-17-13-15-19-23-32-48(51(55)59-41-27-38-52-39-44-56-45-40-52)33-24-20-16-14-18-22-26-35-50(54)58-43-37-47(30-11-7-3)31-12-8-4;1-5-9-30-46(31-10-6-2)38-44-56-49(53)36-25-21-17-13-15-19-23-34-48(51(55)58-43-29-42-52-40-27-28-41-52)35-24-20-16-14-18-22-26-37-50(54)57-45-39-47(32-11-7-3)33-12-8-4;1-7-13-34-46(35-14-8-2)44-50(54)56-42-31-27-23-19-17-21-25-29-38-48(58-49(53)40-33-41-52(11-5)12-6)39-30-26-22-18-20-24-28-32-43-57-51(55)45-47(36-15-9-3)37-16-10-4;1-7-13-32-47(33-14-8-2)40-44-56-50(53)38-29-25-21-17-19-23-27-36-49(46-55-43-31-42-52(11-5)12-6)37-28-24-20-18-22-26-30-39-51(54)57-45-41-48(34-15-9-3)35-16-10-4/h47-49H,6-46H2,1-5H3;48-50H,6-47H2,1-5H3;46-48H,5-45H2,1-4H3;46-48H,5-45H2,1-4H3;46-48H,7-45H2,1-6H3;47-49H,7-46H2,1-6H3
InChIKeyQAYGKKPVQUJDNJ-UHFFFAOYSA-N
XLogP86.34
TPSA474.41 Ų
H-Bond Donors
H-Bond Acceptors43
Rotatable Bonds264
Heavy Atoms351
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004972.18
LogP ≤ 586.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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-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
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
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
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
1-O-[3-butyl-9-[2-[21-(3-butylheptanoyloxy)-11-[4-(dimethylamino)butanoyloxy]henicosoxy]-2-oxoethyl]-4-propyltridecyl] 21-O-(3-butylheptyl) 11-(4-pyrrolidin-1-ylbutanoyloxy)henicosanedioate
CID 130330130
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
1-O-(3-butylheptyl) 19-O-[3,9-dibutyl-8-[[21-(3-butylheptoxy)-21-oxo-11-(3-piperidin-1-ylpropoxymethyl)henicosanoyl]oxymethyl]tridecyl] 10-O-[2-(dimethylamino)ethyl] nonadecane-1,10,19-tricarboxylate
CID 130329940
bis(3-pentyloctyl) 10-(2-pyrrolidin-1-ylacetyl)oxynonadecanedioate;[9-[4-(diethylamino)butoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;[9-[3-[methyl(propan-2-yl)amino]propoxymethyl]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-piperidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate;3-pentyloctyl 8-[2-[8-oxo-8-(3-pentyloctoxy)octyl]-4-(2-pyrrolidin-1-ylethyl)-1,3-dioxolan-2-yl]octanoate
CID 164985881

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OC(=O)CCCN(CC)CC.CCCCC(CCCC)CC(=O)OCCCCCCCCCCC(CCCCCCCCCCOC(=O)CC(CCCC)CCCC)OC(=O)CCCN1CCN(C)CC1.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)C(=O)OCCCN1CCCC1.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)C(=O)OCCCN1CCOCC1.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)COCCCN(CC)CC.CCCCC(CCCC)CCOC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCCC(CCCC)CCCC)COCCCN1CCN(C)CC1.
What is the InChIKey of 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?
The InChIKey is QAYGKKPVQUJDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H100N2O6.C52H102N2O5.C51H97NO7.C51H97NO6.C51H99NO6.C51H101NO5/c1-6-10-31-47(32-11-7-2)45-51(56)58-43-28-24-20-16-14-18-22-26-35-49(60-50(55)37-30-38-54-41-39-53(5)40-42-54)36-27-23-19-15-17-21-25-29-44-59-52(57)46-48(33-12-8-3)34-13-9-4;1-6-10-29-48(30-11-7-2)37-45-58-51(55)35-26-22-18-14-16-20-24-33-50(47-57-44-28-39-54-42-40-53(5)41-43-54)34-25-21-17-15-19-23-27-36-52(56)59-46-38-49(31-12-8-3)32-13-9-4;1-5-9-28-46(29-10-6-2)36-42-57-49(53)34-25-21-17-13-15-19-23-32-48(51(55)59-41-27-38-52-39-44-56-45-40-52)33-24-20-16-14-18-22-26-35-50(54)58-43-37-47(30-11-7-3)31-12-8-4;1-5-9-30-46(31-10-6-2)38-44-56-49(53)36-25-21-17-13-15-19-23-34-48(51(55)58-43-29-42-52-40-27-28-41-52)35-24-20-16-14-18-22-26-37-50(54)57-45-39-47(32-11-7-3)33-12-8-4;1-7-13-34-46(35-14-8-2)44-50(54)56-42-31-27-23-19-17-21-25-29-38-48(58-49(53)40-33-41-52(11-5)12-6)39-30-26-22-18-20-24-28-32-43-57-51(55)45-47(36-15-9-3)37-16-10-4;1-7-13-32-47(33-14-8-2)40-44-56-50(53)38-29-25-21-17-19-23-27-36-49(46-55-43-31-42-52(11-5)12-6)37-28-24-20-18-22-26-30-39-51(54)57-45-41-48(34-15-9-3)35-16-10-4/h47-49H,6-46H2,1-5H3;48-50H,6-47H2,1-5H3;46-48H,5-45H2,1-4H3;46-48H,5-45H2,1-4H3;46-48H,7-45H2,1-6H3;47-49H,7-46H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 4972.18 g/mol, XLogP of 86.34, 264 rotatable bonds, 0 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165053598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).