1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate

C290H540N6O50 — CID 165009776

IUPAC1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate
SMILESCC(C)CCC(COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCN1CCCC1)C(C)C.CCCCCC(=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=C(CCCCC)CCCCC)OC(=O)CCCN(C)C)CCCCC.CCCCCC(CCCCC)CCOC(=O)CCC(=O)OCCCC(CCCOC(=O)CCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCC(=O)OCCCC(CCCOC(=O)CCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1.CCCCCC(CCCCC)CCOC(=O)COCC(=O)OCCCC(CCCOC(=O)COCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1.CCN(CC)CCOC(=O)C(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C
InChIInChI=1S/C49H89NO12.C49H89NO10.C49H91NO6.C48H91NO6.C48H93NO6.C47H87NO10/c1-5-9-13-22-42(23-14-10-6-2)29-36-60-48(54)40-56-38-46(52)58-34-20-26-44(62-45(51)28-19-33-50-31-17-18-32-50)27-21-35-59-47(53)39-57-41-49(55)61-37-30-43(24-15-11-7-3)25-16-12-8-4;1-5-9-13-22-42(23-14-10-6-2)33-40-58-47(53)31-29-45(51)56-38-20-26-44(60-49(55)28-19-37-50-35-17-18-36-50)27-21-39-57-46(52)30-32-48(54)59-41-34-43(24-15-11-7-3)25-16-12-8-4;1-7-11-21-30-44(31-22-12-8-2)39-42-54-47(51)36-27-19-15-17-25-34-46(56-49(53)38-29-41-50(5)6)35-26-18-16-20-28-37-48(52)55-43-40-45(32-23-13-9-3)33-24-14-10-4;1-39(2)29-31-44(41(5)6)37-54-46(50)27-21-17-13-9-11-15-19-25-43(48(52)53-36-35-49-33-23-24-34-49)26-20-16-12-10-14-18-22-28-47(51)55-38-45(42(7)8)32-30-40(3)4;1-11-49(12-2)35-36-53-48(52)43(27-23-19-15-13-17-21-25-29-46(50)54-37-44(41(7)8)33-31-39(3)4)28-24-20-16-14-18-22-26-30-47(51)55-38-45(42(9)10)34-32-40(5)6;1-7-11-15-22-40(23-16-12-8-2)33-38-56-45(51)31-29-43(49)54-36-20-26-42(58-47(53)28-19-35-48(5)6)27-21-37-55-44(50)30-32-46(52)57-39-34-41(24-17-13-9-3)25-18-14-10-4/h42-44H,5-41H2,1-4H3;42-44H,5-41H2,1-4H3;39-40,46H,7-38,41-43H2,1-6H3;39-45H,9-38H2,1-8H3;39-45H,11-38H2,1-10H3;40-42H,7-39H2,1-6H3
InChIKeyJNGDJTSRWRUVHO-UHFFFAOYSA-N
MW4911.50 g/mol
LogP71.88
Rot. Bonds240

About 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate

1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate (PubChem CID 165009776) has the molecular formula C290H540N6O50 and a molecular weight of 4911.50 g/mol. Its IUPAC name is 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate.

Molecular Properties

Compound Name1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate
PubChem CID165009776
Molecular FormulaC290H540N6O50
Molecular Weight4911.50 g/mol
Exact Mass4907.99
IUPAC Name1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate
SMILESCC(C)CCC(COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCN1CCCC1)C(C)C.CCCCCC(=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=C(CCCCC)CCCCC)OC(=O)CCCN(C)C)CCCCC.CCCCCC(CCCCC)CCOC(=O)CCC(=O)OCCCC(CCCOC(=O)CCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCC(=O)OCCCC(CCCOC(=O)CCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1.CCCCCC(CCCCC)CCOC(=O)COCC(=O)OCCCC(CCCOC(=O)COCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1.CCN(CC)CCOC(=O)C(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C
InChIInChI=1S/C49H89NO12.C49H89NO10.C49H91NO6.C48H91NO6.C48H93NO6.C47H87NO10/c1-5-9-13-22-42(23-14-10-6-2)29-36-60-48(54)40-56-38-46(52)58-34-20-26-44(62-45(51)28-19-33-50-31-17-18-32-50)27-21-35-59-47(53)39-57-41-49(55)61-37-30-43(24-15-11-7-3)25-16-12-8-4;1-5-9-13-22-42(23-14-10-6-2)33-40-58-47(53)31-29-45(51)56-38-20-26-44(60-49(55)28-19-37-50-35-17-18-36-50)27-21-39-57-46(52)30-32-48(54)59-41-34-43(24-15-11-7-3)25-16-12-8-4;1-7-11-21-30-44(31-22-12-8-2)39-42-54-47(51)36-27-19-15-17-25-34-46(56-49(53)38-29-41-50(5)6)35-26-18-16-20-28-37-48(52)55-43-40-45(32-23-13-9-3)33-24-14-10-4;1-39(2)29-31-44(41(5)6)37-54-46(50)27-21-17-13-9-11-15-19-25-43(48(52)53-36-35-49-33-23-24-34-49)26-20-16-12-10-14-18-22-28-47(51)55-38-45(42(7)8)32-30-40(3)4;1-11-49(12-2)35-36-53-48(52)43(27-23-19-15-13-17-21-25-29-46(50)54-37-44(41(7)8)33-31-39(3)4)28-24-20-16-14-18-22-26-30-47(51)55-38-45(42(9)10)34-32-40(5)6;1-7-11-15-22-40(23-16-12-8-2)33-38-56-45(51)31-29-43(49)54-36-20-26-42(58-47(53)28-19-35-48(5)6)27-21-37-55-44(50)30-32-46(52)57-39-34-41(24-17-13-9-3)25-18-14-10-4/h42-44H,5-41H2,1-4H3;42-44H,5-41H2,1-4H3;39-40,46H,7-38,41-43H2,1-6H3;39-45H,9-38H2,1-8H3;39-45H,11-38H2,1-10H3;40-42H,7-39H2,1-6H3
InChIKeyJNGDJTSRWRUVHO-UHFFFAOYSA-N
XLogP71.88
TPSA669.10 Ų
H-Bond Donors
H-Bond Acceptors56
Rotatable Bonds240
Heavy Atoms346
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004911.50
LogP ≤ 571.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1056

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-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate with MolForge

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Related Compounds

10-O-[3-(diethylamino)propyl] 19-O-[7-[2-[2-[2-[4-[4-(dimethylamino)butanoyloxy]-7-[2-[2-oxo-2-(3-pentyloctoxy)ethyl]sulfanylacetyl]oxyheptoxy]-2-oxoethyl]sulfanylacetyl]oxyethyl]-3-methyl-2-(3-methylbutyl)-5-propyldodecyl] 1-O-(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate
CID 139372234
1-O-[12-[2-[1-[8-[4-(dimethylamino)butanoyloxy]-15-[1-(3-pentyloctoxy)cyclohexyl]oxypentadecoxy]cyclohexyl]oxyethyl]-5-methyl-2-propan-2-ylheptadecyl] 21-O-(5-methyl-2-propan-2-ylhexyl) 11-(5-piperidin-1-ylpentyl)henicosanedioate
CID 139372260
11-O-(5-methyl-2-propan-2-ylhexyl) 1-O-(3-pyrrolidin-1-ylpropyl) 2-(11-oxo-15-pentylicosyl)undecanedioate
CID 166018276
bis(3-pentyloct-2-enyl) 11-(4-piperidin-1-ylbutanoyloxy)henicosanedioate
CID 164730047
1-O-[11-[2-[9-[3-(dimethylamino)propoxycarbonyl]-17-(5-methyl-2-propan-2-ylhexoxy)-17-oxoheptadecanoyl]oxyethyl]-5,7-dimethylhexadecyl] 7-O-[3-(dimethylamino)propyl] 15-O-(3-pentyloctyl) pentadecane-1,7,15-tricarboxylate
CID 167034731
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
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-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
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792
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

Frequently Asked Questions

What is the IUPAC name of 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate?
The IUPAC name of 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate (CID 165009776) is 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate.
What is the SMILES notation for 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate?
The canonical SMILES for 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate is CC(C)CCC(COC(=O)CCCCCCCCCC(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)C(=O)OCCN1CCCC1)C(C)C.CCCCCC(=CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCC=C(CCCCC)CCCCC)OC(=O)CCCN(C)C)CCCCC.CCCCCC(CCCCC)CCOC(=O)CCC(=O)OCCCC(CCCOC(=O)CCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN(C)C.CCCCCC(CCCCC)CCOC(=O)CCC(=O)OCCCC(CCCOC(=O)CCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1.CCCCCC(CCCCC)CCOC(=O)COCC(=O)OCCCC(CCCOC(=O)COCC(=O)OCCC(CCCCC)CCCCC)OC(=O)CCCN1CCCC1.CCN(CC)CCOC(=O)C(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C.
What is the InChIKey of 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate?
The InChIKey is JNGDJTSRWRUVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H89NO12.C49H89NO10.C49H91NO6.C48H91NO6.C48H93NO6.C47H87NO10/c1-5-9-13-22-42(23-14-10-6-2)29-36-60-48(54)40-56-38-46(52)58-34-20-26-44(62-45(51)28-19-33-50-31-17-18-32-50)27-21-35-59-47(53)39-57-41-49(55)61-37-30-43(24-15-11-7-3)25-16-12-8-4;1-5-9-13-22-42(23-14-10-6-2)33-40-58-47(53)31-29-45(51)56-38-20-26-44(60-49(55)28-19-37-50-35-17-18-36-50)27-21-39-57-46(52)30-32-48(54)59-41-34-43(24-15-11-7-3)25-16-12-8-4;1-7-11-21-30-44(31-22-12-8-2)39-42-54-47(51)36-27-19-15-17-25-34-46(56-49(53)38-29-41-50(5)6)35-26-18-16-20-28-37-48(52)55-43-40-45(32-23-13-9-3)33-24-14-10-4;1-39(2)29-31-44(41(5)6)37-54-46(50)27-21-17-13-9-11-15-19-25-43(48(52)53-36-35-49-33-23-24-34-49)26-20-16-12-10-14-18-22-28-47(51)55-38-45(42(7)8)32-30-40(3)4;1-11-49(12-2)35-36-53-48(52)43(27-23-19-15-13-17-21-25-29-46(50)54-37-44(41(7)8)33-31-39(3)4)28-24-20-16-14-18-22-26-30-47(51)55-38-45(42(9)10)34-32-40(5)6;1-7-11-15-22-40(23-16-12-8-2)33-38-56-45(51)31-29-43(49)54-36-20-26-42(58-47(53)28-19-35-48(5)6)27-21-37-55-44(50)30-32-46(52)57-39-34-41(24-17-13-9-3)25-18-14-10-4/h42-44H,5-41H2,1-4H3;42-44H,5-41H2,1-4H3;39-40,46H,7-38,41-43H2,1-6H3;39-45H,9-38H2,1-8H3;39-45H,11-38H2,1-10H3;40-42H,7-39H2,1-6H3.
What are the key properties of 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate?
1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate has a molecular weight of 4911.50 g/mol, XLogP of 71.88, 240 rotatable bonds, 0 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) 10-O-(2-pyrrolidin-1-ylethyl) nonadecane-1,10,19-tricarboxylate;1,7-bis[[2-[2-oxo-2-(3-pentyloctoxy)ethoxy]acetyl]oxy]heptan-4-yl 4-pyrrolidin-1-ylbutanoate;bis(3-pentyloct-2-enyl) 9-[4-(dimethylamino)butanoyloxy]heptadecanedioate;10-O-[2-(diethylamino)ethyl] 1-O,19-O-bis(5-methyl-2-propan-2-ylhexyl) nonadecane-1,10,19-tricarboxylate;1-O-[4-[4-(dimethylamino)butanoyloxy]-7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxyheptyl] 4-O-(3-pentyloctyl) butanedioate;1-O-[7-[4-oxo-4-(3-pentyloctoxy)butanoyl]oxy-4-(4-pyrrolidin-1-ylbutanoyloxy)heptyl] 4-O-(3-pentyloctyl) butanedioate is sourced from PubChem (CID 165009776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).