9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate

C84H162N4O8 — CID 146497046

IUPAC9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate
SMILESCC(C)=CCCC(C)CC(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)CC(CCC=C(C)C)CCC(C)CC(CC(C)C)OC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OC(CC(C)C)CC(C)C)CCN(C)C)CCN(C)C
InChIInChI=1S/C84H162N4O8/c1-71(2)47-45-49-76(11)69-83(91)93-63-43-35-27-19-25-33-41-57-88(62-60-86(15)16)58-42-34-26-20-28-36-44-64-94-84(92)70-78(50-46-48-72(3)4)54-53-77(12)68-80(67-75(9)10)96-82(90)52-38-30-22-18-24-32-40-56-87(61-59-85(13)14)55-39-31-23-17-21-29-37-51-81(89)95-79(65-73(5)6)66-74(7)8/h47-48,73-80H,17-46,49-70H2,1-16H3
InChIKeyFXLGBIRELOMTAL-UHFFFAOYSA-N
MW1356.24 g/mol
LogP21.80
Rot. Bonds69

About 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate

9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate (PubChem CID 146497046) has the molecular formula C84H162N4O8 and a molecular weight of 1356.24 g/mol. Its IUPAC name is 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate.

Molecular Properties

Compound Name9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate
PubChem CID146497046
Molecular FormulaC84H162N4O8
Molecular Weight1356.24 g/mol
Exact Mass1355.24
IUPAC Name9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate
SMILESCC(C)=CCCC(C)CC(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)CC(CCC=C(C)C)CCC(C)CC(CC(C)C)OC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OC(CC(C)C)CC(C)C)CCN(C)C)CCN(C)C
InChIInChI=1S/C84H162N4O8/c1-71(2)47-45-49-76(11)69-83(91)93-63-43-35-27-19-25-33-41-57-88(62-60-86(15)16)58-42-34-26-20-28-36-44-64-94-84(92)70-78(50-46-48-72(3)4)54-53-77(12)68-80(67-75(9)10)96-82(90)52-38-30-22-18-24-32-40-56-87(61-59-85(13)14)55-39-31-23-17-21-29-37-51-81(89)95-79(65-73(5)6)66-74(7)8/h47-48,73-80H,17-46,49-70H2,1-16H3
InChIKeyFXLGBIRELOMTAL-UHFFFAOYSA-N
XLogP21.80
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds69
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.24
LogP ≤ 521.80
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate with MolForge

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Related Compounds

12-[2-(dimethylamino)ethyl-[10-(3,7-dimethyloct-6-enoyloxy)decyl]amino]dodecyl 3,7-dimethyloct-6-enoate
CID 140930223
[7-[4-(dimethylamino)butanoyloxy]-13-(3,7-dimethyloct-6-enoyloxy)tridecyl] 3,7-dimethyloct-6-enoate
CID 71604049
heptyl 8-[2-(dimethylamino)ethyl-(8-oxo-8-tetradecan-7-yloxyoctyl)amino]octanoate
CID 155278281
6-[6-(3,7-dimethyloct-6-enoyloxy)hexyl-(3-imidazol-1-ylpropyl)amino]hexyl 3,7-dimethyloct-6-enoate
CID 165381299
nonadecan-8-yl 8-[2-(dimethylamino)ethyl-(8-nonadecan-8-yloxy-8-oxooctyl)amino]octanoate
CID 146630261
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
heptadecan-9-yl 8-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 168894567
[(3R)-3,7-dimethyloct-6-enyl] (5S)-3-hydroxy-5,9-dimethyldec-8-enoate
CID 166747683
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
4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173

Frequently Asked Questions

What is the IUPAC name of 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate?
The IUPAC name of 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate (CID 146497046) is 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate.
What is the SMILES notation for 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate?
The canonical SMILES for 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate is CC(C)=CCCC(C)CC(=O)OCCCCCCCCCN(CCCCCCCCCOC(=O)CC(CCC=C(C)C)CCC(C)CC(CC(C)C)OC(=O)CCCCCCCCCN(CCCCCCCCCC(=O)OC(CC(C)C)CC(C)C)CCN(C)C)CCN(C)C.
What is the InChIKey of 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate?
The InChIKey is FXLGBIRELOMTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H162N4O8/c1-71(2)47-45-49-76(11)69-83(91)93-63-43-35-27-19-25-33-41-57-88(62-60-86(15)16)58-42-34-26-20-28-36-44-64-94-84(92)70-78(50-46-48-72(3)4)54-53-77(12)68-80(67-75(9)10)96-82(90)52-38-30-22-18-24-32-40-56-87(61-59-85(13)14)55-39-31-23-17-21-29-37-51-81(89)95-79(65-73(5)6)66-74(7)8/h47-48,73-80H,17-46,49-70H2,1-16H3.
What are the key properties of 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate?
9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate has a molecular weight of 1356.24 g/mol, XLogP of 21.80, 69 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(dimethylamino)ethyl-[9-(3,7-dimethyloct-6-enoyloxy)nonyl]amino]nonyl 8-[10-[2-(dimethylamino)ethyl-[10-(2,6-dimethylheptan-4-yloxy)-10-oxodecyl]amino]decanoyloxy]-6,10-dimethyl-3-(4-methylpent-3-enyl)undecanoate is sourced from PubChem (CID 146497046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).