3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol

C81H112N4O8 — CID 88616087

IUPAC3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol
SMILESCCC1CC(C)(CC)N(CC(O)COCCOCC(O)C(CC(C)(c2ccc(OCC(O)CN3c4ccccc4C(C)CC3(C)C)cc2)c2ccc(OCC(O)CN3c4ccccc4C(C)CC3(C)C)cc2)N2c3ccccc3C(CC)CC2(C)CC)c2ccccc21
InChIInChI=1S/C81H112N4O8/c1-14-58-46-79(11,16-3)84(73-32-24-20-28-69(58)73)51-62(86)52-90-42-43-91-55-76(89)75(85-74-33-25-21-29-70(74)59(15-2)47-80(85,12)17-4)48-81(13,60-34-38-65(39-35-60)92-53-63(87)49-82-71-30-22-18-26-67(71)56(5)44-77(82,7)8)61-36-40-66(41-37-61)93-54-64(88)50-83-72-31-23-19-27-68(72)57(6)45-78(83,9)10/h18-41,56-59,62-64,75-76,86-89H,14-17,42-55H2,1-13H3
InChIKeyDQAYDKWDPMHKDT-UHFFFAOYSA-N
MW1269.81 g/mol
LogP15.72
Rot. Bonds29

About 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol

3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol (PubChem CID 88616087) has the molecular formula C81H112N4O8 and a molecular weight of 1269.81 g/mol. Its IUPAC name is 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol.

Molecular Properties

Compound Name3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol
PubChem CID88616087
Molecular FormulaC81H112N4O8
Molecular Weight1269.81 g/mol
Exact Mass1268.85
IUPAC Name3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol
SMILESCCC1CC(C)(CC)N(CC(O)COCCOCC(O)C(CC(C)(c2ccc(OCC(O)CN3c4ccccc4C(C)CC3(C)C)cc2)c2ccc(OCC(O)CN3c4ccccc4C(C)CC3(C)C)cc2)N2c3ccccc3C(CC)CC2(C)CC)c2ccccc21
InChIInChI=1S/C81H112N4O8/c1-14-58-46-79(11,16-3)84(73-32-24-20-28-69(58)73)51-62(86)52-90-42-43-91-55-76(89)75(85-74-33-25-21-29-70(74)59(15-2)47-80(85,12)17-4)48-81(13,60-34-38-65(39-35-60)92-53-63(87)49-82-71-30-22-18-26-67(71)56(5)44-77(82,7)8)61-36-40-66(41-37-61)93-54-64(88)50-83-72-31-23-19-27-68(72)57(6)45-78(83,9)10/h18-41,56-59,62-64,75-76,86-89H,14-17,42-55H2,1-13H3
InChIKeyDQAYDKWDPMHKDT-UHFFFAOYSA-N
XLogP15.72
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001269.81
LogP ≤ 515.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol?
The IUPAC name of 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol (CID 88616087) is 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol.
What is the SMILES notation for 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol?
The canonical SMILES for 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol is CCC1CC(C)(CC)N(CC(O)COCCOCC(O)C(CC(C)(c2ccc(OCC(O)CN3c4ccccc4C(C)CC3(C)C)cc2)c2ccc(OCC(O)CN3c4ccccc4C(C)CC3(C)C)cc2)N2c3ccccc3C(CC)CC2(C)CC)c2ccccc21.
What is the InChIKey of 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol?
The InChIKey is DQAYDKWDPMHKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H112N4O8/c1-14-58-46-79(11,16-3)84(73-32-24-20-28-69(58)73)51-62(86)52-90-42-43-91-55-76(89)75(85-74-33-25-21-29-70(74)59(15-2)47-80(85,12)17-4)48-81(13,60-34-38-65(39-35-60)92-53-63(87)49-82-71-30-22-18-26-67(71)56(5)44-77(82,7)8)61-36-40-66(41-37-61)93-54-64(88)50-83-72-31-23-19-27-68(72)57(6)45-78(83,9)10/h18-41,56-59,62-64,75-76,86-89H,14-17,42-55H2,1-13H3.
What are the key properties of 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol?
3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol has a molecular weight of 1269.81 g/mol, XLogP of 15.72, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-1-[2-[3-(2,4-diethyl-2-methyl-3,4-dihydroquinolin-1-yl)-2-hydroxypropoxy]ethoxy]-5,5-bis[4-[2-hydroxy-3-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propoxy]phenyl]hexan-2-ol is sourced from PubChem (CID 88616087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).