bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate

C296H568N10O32 — CID 165078692

IUPACbis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate
SMILESCC(C)CCC(CCOC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCCC(CCC(C)C)C(C)C)OCCCCN1CCCC1)C(C)C.CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCCC1)C(C)C.CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCCCC1)C(C)C.CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCOCC1)C(C)C.CCCCC/C=C\C/C=C\CCCCCCCCOCOCC(COCOCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C.CCN(CC)CCC(=O)NC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C
InChIInChI=1S/C52H101NO5.C50H96N2O5.C49H94N2O6.C49H94N2O5.C49H96N2O5.C47H87NO6/c1-44(2)30-32-48(46(5)6)34-42-56-50(54)28-20-16-12-10-14-18-22-36-52(9,58-41-27-26-40-53-38-24-25-39-53)37-23-19-15-11-13-17-21-29-51(55)57-43-35-49(47(7)8)33-31-45(3)4;1-41(2)29-31-45(43(5)6)39-56-48(54)27-21-16-12-10-14-18-23-34-50(9,51-47(53)33-38-52-36-25-20-26-37-52)35-24-19-15-11-13-17-22-28-49(55)57-40-46(44(7)8)32-30-42(3)4;1-40(2)26-28-44(42(5)6)38-56-47(53)24-20-16-12-10-14-18-22-31-49(9,50-46(52)30-33-51-34-36-55-37-35-51)32-23-19-15-11-13-17-21-25-48(54)57-39-45(43(7)8)29-27-41(3)4;1-40(2)28-30-44(42(5)6)38-55-47(53)26-20-16-12-10-14-18-22-33-49(9,50-46(52)32-37-51-35-24-25-36-51)34-23-19-15-11-13-17-21-27-48(54)56-39-45(43(7)8)31-29-41(3)4;1-12-51(13-2)37-34-46(52)50-49(11,35-26-22-18-14-16-20-24-28-47(53)55-38-44(42(7)8)32-30-40(3)4)36-27-23-19-15-17-21-25-29-48(54)56-39-45(43(9)10)33-31-41(5)6;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-50-44-52-42-46(54-47(49)38-37-39-48(3)4)43-53-45-51-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h44-49H,10-43H2,1-9H3;41-46H,10-40H2,1-9H3,(H,51,53);40-45H,10-39H2,1-9H3,(H,50,52);40-45H,10-39H2,1-9H3,(H,50,52);40-45H,12-39H2,1-11H3,(H,50,52);13-16,19-22,46H,5-12,17-18,23-45H2,1-4H3/b;;;;;15-13-,16-14-,21-19-,22-20-
InChIKeyUTHFNIILRRJVBO-PXRMPZKQSA-N
MW4779.84 g/mol
LogP79.15
Rot. Bonds229

About bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate

bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate (PubChem CID 165078692) has the molecular formula C296H568N10O32 and a molecular weight of 4779.84 g/mol. Its IUPAC name is bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Namebis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate
PubChem CID165078692
Molecular FormulaC296H568N10O32
Molecular Weight4779.84 g/mol
Exact Mass4776.31
IUPAC Namebis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate
SMILESCC(C)CCC(CCOC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCCC(CCC(C)C)C(C)C)OCCCCN1CCCC1)C(C)C.CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCCC1)C(C)C.CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCCCC1)C(C)C.CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCOCC1)C(C)C.CCCCC/C=C\C/C=C\CCCCCCCCOCOCC(COCOCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C.CCN(CC)CCC(=O)NC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C
InChIInChI=1S/C52H101NO5.C50H96N2O5.C49H94N2O6.C49H94N2O5.C49H96N2O5.C47H87NO6/c1-44(2)30-32-48(46(5)6)34-42-56-50(54)28-20-16-12-10-14-18-22-36-52(9,58-41-27-26-40-53-38-24-25-39-53)37-23-19-15-11-13-17-21-29-51(55)57-43-35-49(47(7)8)33-31-45(3)4;1-41(2)29-31-45(43(5)6)39-56-48(54)27-21-16-12-10-14-18-23-34-50(9,51-47(53)33-38-52-36-25-20-26-37-52)35-24-19-15-11-13-17-22-28-49(55)57-40-46(44(7)8)32-30-42(3)4;1-40(2)26-28-44(42(5)6)38-56-47(53)24-20-16-12-10-14-18-22-31-49(9,50-46(52)30-33-51-34-36-55-37-35-51)32-23-19-15-11-13-17-21-25-48(54)57-39-45(43(7)8)29-27-41(3)4;1-40(2)28-30-44(42(5)6)38-55-47(53)26-20-16-12-10-14-18-22-33-49(9,50-46(52)32-37-51-35-24-25-36-51)34-23-19-15-11-13-17-21-27-48(54)56-39-45(43(7)8)31-29-41(3)4;1-12-51(13-2)37-34-46(52)50-49(11,35-26-22-18-14-16-20-24-28-47(53)55-38-44(42(7)8)32-30-40(3)4)36-27-23-19-15-17-21-25-29-48(54)56-39-45(43(9)10)33-31-41(5)6;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-50-44-52-42-46(54-47(49)38-37-39-48(3)4)43-53-45-51-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h44-49H,10-43H2,1-9H3;41-46H,10-40H2,1-9H3,(H,51,53);40-45H,10-39H2,1-9H3,(H,50,52);40-45H,10-39H2,1-9H3,(H,50,52);40-45H,12-39H2,1-11H3,(H,50,52);13-16,19-22,46H,5-12,17-18,23-45H2,1-4H3/b;;;;;15-13-,16-14-,21-19-,22-20-
InChIKeyUTHFNIILRRJVBO-PXRMPZKQSA-N
XLogP79.15
TPSA480.52 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds229
Heavy Atoms338
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004779.84
LogP ≤ 579.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate with MolForge

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Related Compounds

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
bis(2-ethylbutyl) (6Z,25Z)-16-[4-(diethylamino)butanoyloxy]hentriaconta-6,25-dienedioate;bis(2-ethylbutyl) (6Z,25Z)-16-(4-piperidin-1-ylbutanoyloxy)hentriaconta-6,25-dienedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propoxy]henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-[di(propan-2-yl)amino]propoxy]henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-[ethyl(methyl)amino]propoxy]henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-(3-piperidin-1-ylpropoxy)henicosanedioate
CID 164971628
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-pyrrolidin-1-ylbutanoate
CID 123221177
[(6E,9E,28E,31E)-heptatriaconta-6,9,28,31-tetraen-19-yl] 6-[bis[8-(1,3-dihexoxypropan-2-yloxy)-8-oxooctyl]amino]-2-(3-piperidin-1-ylpropyl)hexanoate
CID 177270108
1,7-bis(octadeca-9,12-dienoxymethoxy)heptan-4-yl 4-(dimethylamino)butanoate
CID 123442010
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
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
9-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 1-O-(2-hexyldecyl) nonanedioate
CID 175901714
[(2R)-3-[4-(dimethylamino)butanoyloxy]-2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-hexadeca-9,12-dienoate
CID 164815641
2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131764328
[(2R)-3-octadecoxy-2-tetradecanoyloxypropyl] (11Z,14Z)-icosa-11,14-dienoate
CID 131763926

Frequently Asked Questions

What is the IUPAC name of bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate?
The IUPAC name of bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate (CID 165078692) is bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate.
What is the SMILES notation for bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate?
The canonical SMILES for bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate is CC(C)CCC(CCOC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCCC(CCC(C)C)C(C)C)OCCCCN1CCCC1)C(C)C.CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCCC1)C(C)C.CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCCCC1)C(C)C.CC(C)CCC(COC(=O)CCCCCCCCCC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)NC(=O)CCN1CCOCC1)C(C)C.CCCCC/C=C\C/C=C\CCCCCCCCOCOCC(COCOCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCN(C)C.CCN(CC)CCC(=O)NC(C)(CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C)CCCCCCCCCC(=O)OCC(CCC(C)C)C(C)C.
What is the InChIKey of bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate?
The InChIKey is UTHFNIILRRJVBO-PXRMPZKQSA-N. The full InChI is InChI=1S/C52H101NO5.C50H96N2O5.C49H94N2O6.C49H94N2O5.C49H96N2O5.C47H87NO6/c1-44(2)30-32-48(46(5)6)34-42-56-50(54)28-20-16-12-10-14-18-22-36-52(9,58-41-27-26-40-53-38-24-25-39-53)37-23-19-15-11-13-17-21-29-51(55)57-43-35-49(47(7)8)33-31-45(3)4;1-41(2)29-31-45(43(5)6)39-56-48(54)27-21-16-12-10-14-18-23-34-50(9,51-47(53)33-38-52-36-25-20-26-37-52)35-24-19-15-11-13-17-22-28-49(55)57-40-46(44(7)8)32-30-42(3)4;1-40(2)26-28-44(42(5)6)38-56-47(53)24-20-16-12-10-14-18-22-31-49(9,50-46(52)30-33-51-34-36-55-37-35-51)32-23-19-15-11-13-17-21-25-48(54)57-39-45(43(7)8)29-27-41(3)4;1-40(2)28-30-44(42(5)6)38-55-47(53)26-20-16-12-10-14-18-22-33-49(9,50-46(52)32-37-51-35-24-25-36-51)34-23-19-15-11-13-17-21-27-48(54)56-39-45(43(7)8)31-29-41(3)4;1-12-51(13-2)37-34-46(52)50-49(11,35-26-22-18-14-16-20-24-28-47(53)55-38-44(42(7)8)32-30-40(3)4)36-27-23-19-15-17-21-25-29-48(54)56-39-45(43(9)10)33-31-41(5)6;1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-50-44-52-42-46(54-47(49)38-37-39-48(3)4)43-53-45-51-41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h44-49H,10-43H2,1-9H3;41-46H,10-40H2,1-9H3,(H,51,53);40-45H,10-39H2,1-9H3,(H,50,52);40-45H,10-39H2,1-9H3,(H,50,52);40-45H,12-39H2,1-11H3,(H,50,52);13-16,19-22,46H,5-12,17-18,23-45H2,1-4H3/b;;;;;15-13-,16-14-,21-19-,22-20-.
What are the key properties of bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate?
bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate has a molecular weight of 4779.84 g/mol, XLogP of 79.15, 229 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methyl-3-propan-2-ylheptyl) 11-methyl-11-(4-pyrrolidin-1-ylbutoxy)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-[3-(diethylamino)propanoylamino]-11-methylhenicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-morpholin-4-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-piperidin-1-ylpropanoylamino)henicosanedioate;bis(5-methyl-2-propan-2-ylhexyl) 11-methyl-11-(3-pyrrolidin-1-ylpropanoylamino)henicosanedioate;1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoxy]methoxy]propan-2-yl 4-(dimethylamino)butanoate is sourced from PubChem (CID 165078692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).