bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate

C299H573N11O43S6 — CID 167603688

IUPACbis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
SMILESCC(C)CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCC(C)C)CCN(C)CCN(CCC(=O)OCCCCCCCCC(C)C)CCC(=O)OCCCCCCCCC(C)C.CCCCCC/C=C\COC(=O)CN(CC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)SCCCCN(C)C.CCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCC.CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCCCCCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCCCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC
InChIInChI=1S/C97H179N3O20S5.C61H119N3O8.C57H112N2O5.C47H93NO5.C37H70N2O5S/c1-11-16-21-26-34-44-73-121-78-83(6)93(106)116-68-63-111-88(101)49-58-98(55-42-39-43-57-100(61-52-91(104)114-66-71-119-96(109)86(9)81-124-76-47-37-29-24-19-14-4)62-53-92(105)115-67-72-120-97(110)87(10)82-125-77-48-38-30-25-20-15-5)54-40-32-31-33-41-56-99(59-50-89(102)112-64-69-117-94(107)84(7)79-122-74-45-35-27-22-17-12-2)60-51-90(103)113-65-70-118-95(108)85(8)80-123-75-46-36-28-23-18-13-3;1-54(2)34-26-18-10-14-22-30-50-69-58(65)38-42-63(43-39-59(66)70-51-31-23-15-11-19-27-35-55(3)4)48-46-62(9)47-49-64(44-40-60(67)71-52-32-24-16-12-20-28-36-56(5)6)45-41-61(68)72-53-33-25-17-13-21-29-37-57(7)8;1-8-13-18-21-28-35-45-55(60)59(49-38-48-58(6)7)54(43-33-26-22-24-29-36-46-56(61)63-50-52(39-16-11-4)41-31-19-14-9-2)44-34-27-23-25-30-37-47-57(62)64-51-53(40-17-12-5)42-32-20-15-10-3;1-5-9-13-17-19-27-37-45(35-25-16-12-8-4)47(51)53-43-33-23-21-29-39-48(40-30-31-41-49)38-28-20-22-32-42-52-46(50)44(34-24-15-11-7-3)36-26-18-14-10-6-2;1-6-9-12-15-18-21-25-30-43-35(40)32-39(37(42)45-31-26-24-29-38(4)5)33-36(41)44-34(27-22-19-16-13-10-7-2)28-23-20-17-14-11-8-3/h83-87H,11-82H2,1-10H3;54-57H,10-53H2,1-9H3;52-54H,8-51H2,1-7H3;44-45,49H,5-43H2,1-4H3;21,25,34H,6-20,22-24,26-33H2,1-5H3/b;;;;25-21-
InChIKeyKCAXGRQTHYRSBG-UVBBIGHWSA-N
MW5203.31 g/mol
LogP76.13
Rot. Bonds272

About bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate

bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate (PubChem CID 167603688) has the molecular formula C299H573N11O43S6 and a molecular weight of 5203.31 g/mol. Its IUPAC name is bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namebis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
PubChem CID167603688
Molecular FormulaC299H573N11O43S6
Molecular Weight5203.31 g/mol
Exact Mass5199.13
IUPAC Namebis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
SMILESCC(C)CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCC(C)C)CCN(C)CCN(CCC(=O)OCCCCCCCCC(C)C)CCC(=O)OCCCCCCCCC(C)C.CCCCCC/C=C\COC(=O)CN(CC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)SCCCCN(C)C.CCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCC.CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCCCCCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCCCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC
InChIInChI=1S/C97H179N3O20S5.C61H119N3O8.C57H112N2O5.C47H93NO5.C37H70N2O5S/c1-11-16-21-26-34-44-73-121-78-83(6)93(106)116-68-63-111-88(101)49-58-98(55-42-39-43-57-100(61-52-91(104)114-66-71-119-96(109)86(9)81-124-76-47-37-29-24-19-14-4)62-53-92(105)115-67-72-120-97(110)87(10)82-125-77-48-38-30-25-20-15-5)54-40-32-31-33-41-56-99(59-50-89(102)112-64-69-117-94(107)84(7)79-122-74-45-35-27-22-17-12-2)60-51-90(103)113-65-70-118-95(108)85(8)80-123-75-46-36-28-23-18-13-3;1-54(2)34-26-18-10-14-22-30-50-69-58(65)38-42-63(43-39-59(66)70-51-31-23-15-11-19-27-35-55(3)4)48-46-62(9)47-49-64(44-40-60(67)71-52-32-24-16-12-20-28-36-56(5)6)45-41-61(68)72-53-33-25-17-13-21-29-37-57(7)8;1-8-13-18-21-28-35-45-55(60)59(49-38-48-58(6)7)54(43-33-26-22-24-29-36-46-56(61)63-50-52(39-16-11-4)41-31-19-14-9-2)44-34-27-23-25-30-37-47-57(62)64-51-53(40-17-12-5)42-32-20-15-10-3;1-5-9-13-17-19-27-37-45(35-25-16-12-8-4)47(51)53-43-33-23-21-29-39-48(40-30-31-41-49)38-28-20-22-32-42-52-46(50)44(34-24-15-11-7-3)36-26-18-14-10-6-2;1-6-9-12-15-18-21-25-30-43-35(40)32-39(37(42)45-31-26-24-29-38(4)5)33-36(41)44-34(27-22-19-16-13-10-7-2)28-23-20-17-14-11-8-3/h83-87H,11-82H2,1-10H3;54-57H,10-53H2,1-9H3;52-54H,8-51H2,1-7H3;44-45,49H,5-43H2,1-4H3;21,25,34H,6-20,22-24,26-33H2,1-5H3/b;;;;25-21-
InChIKeyKCAXGRQTHYRSBG-UVBBIGHWSA-N
XLogP76.13
TPSA616.01 Ų
H-Bond Donors1
H-Bond Acceptors58
Rotatable Bonds272
Heavy Atoms359
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005203.31
LogP ≤ 576.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1058

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'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate;ditridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate;6-[6-(2-hexyldecanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate
CID 157348459
non-2-enyl 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate
CID 163183802
[(Z)-non-2-enyl] 7-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-tridecan-7-yloxypentyl)amino]heptanoate
CID 164783096
[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 135130503
[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]octanoate;[(Z)-non-2-enyl] 6-[2-(dimethylamino)ethylsulfanylcarbonyl-(5-oxo-5-pentadecan-8-yloxypentyl)amino]hexanoate;[(Z)-non-2-enyl] 8-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]octanoate
CID 161048224
[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(2-oxo-2-pentadecan-8-yloxyethyl)amino]butanoate
CID 135130522
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 162144335
[(Z)-non-2-enyl] 6-[3-(diethylamino)propylsulfanylcarbonyl-(4-hexadecan-8-yloxy-4-oxobutyl)amino]hexanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-(4-oxo-4-tridecan-7-yloxybutyl)amino]butanoate
CID 163941779
heptadecan-9-yl 8-[2-hydroxyethyl-[(Z)-octadec-9-enyl]amino]octanoate;7-[2-hydroxyethyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate;nonyl 8-[(8-dodecan-4-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-pentadecan-7-yloxyoctyl)amino]octanoate;nonyl 8-[2-hydroxyethyl-(8-oxo-8-tetradecan-6-yloxyoctyl)amino]octanoate
CID 157420376
3-[3-[[6-(2-hexyldecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]-2-hydroxypropyl]sulfanylpropyl 2-hexyldecanoate
CID 171073868
2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate
CID 171658720
[(Z)-non-2-enyl] 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-heptadecan-9-yloxy-4-oxobutyl)amino]butanoate;[(Z)-non-2-enyl] 4-[2-(dimethylamino)ethylsulfanylcarbonyl-[4-oxo-4-[(4E,11E)-pentadeca-4,11-dien-8-yl]oxybutyl]amino]butanoate;pentadecan-8-yl 4-[3-(diethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate;pentadecan-8-yl 4-[3-(dimethylamino)propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 161077852

Frequently Asked Questions

What is the IUPAC name of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate?
The IUPAC name of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate (CID 167603688) is bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate?
The canonical SMILES for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate is CC(C)CCCCCCCCOC(=O)CCN(CCC(=O)OCCCCCCCCC(C)C)CCN(C)CCN(CCC(=O)OCCCCCCCCC(C)C)CCC(=O)OCCCCCCCCC(C)C.CCCCCC/C=C\COC(=O)CN(CC(=O)OC(CCCCCCCC)CCCCCCCC)C(=O)SCCCCN(C)C.CCCCCCCCC(=O)N(CCCN(C)C)C(CCCCCCCCC(=O)OCC(CCCC)CCCCCC)CCCCCCCCC(=O)OCC(CCCC)CCCCCC.CCCCCCCCC(CCCCCC)C(=O)OCCCCCCN(CCCCO)CCCCCCOC(=O)C(CCCCCC)CCCCCCC.CCCCCCCCSCC(C)C(=O)OCCOC(=O)CCN(CCCCCCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCCCCN(CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC)CCC(=O)OCCOC(=O)C(C)CSCCCCCCCC.
What is the InChIKey of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate?
The InChIKey is KCAXGRQTHYRSBG-UVBBIGHWSA-N. The full InChI is InChI=1S/C97H179N3O20S5.C61H119N3O8.C57H112N2O5.C47H93NO5.C37H70N2O5S/c1-11-16-21-26-34-44-73-121-78-83(6)93(106)116-68-63-111-88(101)49-58-98(55-42-39-43-57-100(61-52-91(104)114-66-71-119-96(109)86(9)81-124-76-47-37-29-24-19-14-4)62-53-92(105)115-67-72-120-97(110)87(10)82-125-77-48-38-30-25-20-15-5)54-40-32-31-33-41-56-99(59-50-89(102)112-64-69-117-94(107)84(7)79-122-74-45-35-27-22-17-12-2)60-51-90(103)113-65-70-118-95(108)85(8)80-123-75-46-36-28-23-18-13-3;1-54(2)34-26-18-10-14-22-30-50-69-58(65)38-42-63(43-39-59(66)70-51-31-23-15-11-19-27-35-55(3)4)48-46-62(9)47-49-64(44-40-60(67)71-52-32-24-16-12-20-28-36-56(5)6)45-41-61(68)72-53-33-25-17-13-21-29-37-57(7)8;1-8-13-18-21-28-35-45-55(60)59(49-38-48-58(6)7)54(43-33-26-22-24-29-36-46-56(61)63-50-52(39-16-11-4)41-31-19-14-9-2)44-34-27-23-25-30-37-47-57(62)64-51-53(40-17-12-5)42-32-20-15-10-3;1-5-9-13-17-19-27-37-45(35-25-16-12-8-4)47(51)53-43-33-23-21-29-39-48(40-30-31-41-49)38-28-20-22-32-42-52-46(50)44(34-24-15-11-7-3)36-26-18-14-10-6-2;1-6-9-12-15-18-21-25-30-43-35(40)32-39(37(42)45-31-26-24-29-38(4)5)33-36(41)44-34(27-22-19-16-13-10-7-2)28-23-20-17-14-11-8-3/h83-87H,11-82H2,1-10H3;54-57H,10-53H2,1-9H3;52-54H,8-51H2,1-7H3;44-45,49H,5-43H2,1-4H3;21,25,34H,6-20,22-24,26-33H2,1-5H3/b;;;;25-21-.
What are the key properties of bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate?
bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate has a molecular weight of 5203.31 g/mol, XLogP of 76.13, 272 rotatable bonds, 1 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-butyloctyl) 10-[3-(dimethylamino)propyl-nonanoylamino]nonadecanedioate;2-[3-[7-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]heptyl-[5-[bis[3-[2-(2-methyl-3-octylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]amino]pentyl]amino]propanoyloxy]ethyl 2-methyl-3-octylsulfanylpropanoate;6-[6-(2-hexylnonanoyloxy)hexyl-(4-hydroxybutyl)amino]hexyl 2-hexyldecanoate;9-methyldecyl 3-[2-[2-[bis[3-(9-methyldecoxy)-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-(9-methyldecoxy)-3-oxopropyl]amino]propanoate;[(Z)-non-2-enyl] 2-[4-(dimethylamino)butylsulfanylcarbonyl-(2-heptadecan-9-yloxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 167603688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).