2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate

C84H162N4O8 — CID 130346868

IUPAC2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
SMILESCCCCCC(CCCC)OC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OC(CCCC)CCCCC)CCN(C)CC1CCC(CCOC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OCCC2CCCCC2)CCN(C)C)CC1
InChIInChI=1S/C84H162N4O8/c1-8-12-37-53-79(51-14-10-3)95-83(91)57-43-30-22-18-26-34-47-67-88(68-48-35-27-19-23-31-44-58-84(92)96-80(52-15-11-4)54-38-13-9-2)72-70-86(7)75-78-61-59-77(60-62-78)64-74-94-82(90)56-42-29-21-17-25-33-46-66-87(71-69-85(5)6)65-45-32-24-16-20-28-41-55-81(89)93-73-63-76-49-39-36-40-50-76/h76-80H,8-75H2,1-7H3
InChIKeyJKNPCUBDXWEPAK-UHFFFAOYSA-N
MW1356.24 g/mol
LogP22.18
Rot. Bonds70

About 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate

2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate (PubChem CID 130346868) has the molecular formula C84H162N4O8 and a molecular weight of 1356.24 g/mol. Its IUPAC name is 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate.

Molecular Properties

Compound Name2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
PubChem CID130346868
Molecular FormulaC84H162N4O8
Molecular Weight1356.24 g/mol
Exact Mass1355.24
IUPAC Name2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate
SMILESCCCCCC(CCCC)OC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OC(CCCC)CCCCC)CCN(C)CC1CCC(CCOC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OCCC2CCCCC2)CCN(C)C)CC1
InChIInChI=1S/C84H162N4O8/c1-8-12-37-53-79(51-14-10-3)95-83(91)57-43-30-22-18-26-34-47-67-88(68-48-35-27-19-23-31-44-58-84(92)96-80(52-15-11-4)54-38-13-9-2)72-70-86(7)75-78-61-59-77(60-62-78)64-74-94-82(90)56-42-29-21-17-25-33-46-66-87(71-69-85(5)6)65-45-32-24-16-20-28-41-55-81(89)93-73-63-76-49-39-36-40-50-76/h76-80H,8-75H2,1-7H3
InChIKeyJKNPCUBDXWEPAK-UHFFFAOYSA-N
XLogP22.18
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds70
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.24
LogP ≤ 522.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate with MolForge

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Related Compounds

heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
bis(2-cyclopentadecylethyl) 6-[4-(dimethylamino)butanoyloxy]undecanedioate
CID 176705067
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
heptadecan-9-yl 8-[2-[2-hydroxyethyl(methyl)amino]ethyl-octylamino]octanoate
CID 170968505
decan-5-yl 10-[(10-decan-5-yloxy-10-oxodecyl)-[2-(dimethylamino)ethyl]amino]decanoate;ethane;2-ethylhexyl 10-[2-(dimethylamino)ethyl-[10-(2-ethylhexoxy)-10-oxodecyl]amino]decanoate
CID 142372042
[4-cyclohexyl-1-[11-(4-cyclohexyl-2-heptanoyloxybutyl)sulfanyl-6-[4-(dimethylamino)butanoyloxy]undecyl]sulfanylbutan-2-yl] heptanoate
CID 178079300
[2,14-bis(3-cyclohexylpropanoyloxy)-1,15-bis(hexylsulfanyl)pentadecan-8-yl] 4-(dimethylamino)butanoate
CID 171487392
heptyl 4-[3-[cyclobutylmethyl(methyl)amino]propylsulfanylcarbonyl-(4-oxo-4-pentadecan-8-yloxybutyl)amino]butanoate
CID 175534509
pentyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 167418904
nonyl 8-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]octanoate
CID 126717402
heptyl 8-[(8-decan-5-yloxy-8-oxooctyl)-[4-(dimethylamino)-4-oxobutyl]amino]octanoate
CID 167418884
dodecan-6-yl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)-methylamino]octanoate
CID 155720156

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate?
The IUPAC name of 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate (CID 130346868) is 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate.
What is the SMILES notation for 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate?
The canonical SMILES for 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate is CCCCCC(CCCC)OC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OC(CCCC)CCCCC)CCN(C)CC1CCC(CCOC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OCCC2CCCCC2)CCN(C)C)CC1.
What is the InChIKey of 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate?
The InChIKey is JKNPCUBDXWEPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H162N4O8/c1-8-12-37-53-79(51-14-10-3)95-83(91)57-43-30-22-18-26-34-47-67-88(68-48-35-27-19-23-31-44-58-84(92)96-80(52-15-11-4)54-38-13-9-2)72-70-86(7)75-78-61-59-77(60-62-78)64-74-94-82(90)56-42-29-21-17-25-33-46-66-87(71-69-85(5)6)65-45-32-24-16-20-28-41-55-81(89)93-73-63-76-49-39-36-40-50-76/h76-80H,8-75H2,1-7H3.
What are the key properties of 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate?
2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate has a molecular weight of 1356.24 g/mol, XLogP of 22.18, 70 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylethyl 10-[[10-[2-[4-[[2-[bis(10-decan-5-yloxy-10-oxodecyl)amino]ethyl-methylamino]methyl]cyclohexyl]ethoxy]-10-oxodecyl]-[2-(dimethylamino)ethyl]amino]decanoate is sourced from PubChem (CID 130346868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).