3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one

C55H94N2O — CID 143317347

IUPAC3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one
SMILESC=C(C)N1C(C)(CC)CC(CC(=C)C(CCCC)(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(=O)CC2CC(C)(CC)N(C(=C)C)C(C)(CC)C2C)C(C)C1(C)CC
InChIInChI=1S/C55H94N2O/c1-23-28-29-55(35-43-31-46(49(13,14)15)34-47(32-43)50(16,17)18,40(10)30-44-36-51(19,24-2)56(38(6)7)53(21,26-4)41(44)11)48(58)33-45-37-52(20,25-3)57(39(8)9)54(22,27-5)42(45)12/h31-32,34,41-42,44-45H,6,8,10,23-30,33,35-37H2,1-5,7,9,11-22H3
InChIKeyCSBULEOHORXGOQ-UHFFFAOYSA-N
MW799.37 g/mol
LogP15.56
Rot. Bonds17

About 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one

3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one (PubChem CID 143317347) has the molecular formula C55H94N2O and a molecular weight of 799.37 g/mol. Its IUPAC name is 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one.

Molecular Properties

Compound Name3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one
PubChem CID143317347
Molecular FormulaC55H94N2O
Molecular Weight799.37 g/mol
Exact Mass798.74
IUPAC Name3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one
SMILESC=C(C)N1C(C)(CC)CC(CC(=C)C(CCCC)(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(=O)CC2CC(C)(CC)N(C(=C)C)C(C)(CC)C2C)C(C)C1(C)CC
InChIInChI=1S/C55H94N2O/c1-23-28-29-55(35-43-31-46(49(13,14)15)34-47(32-43)50(16,17)18,40(10)30-44-36-51(19,24-2)56(38(6)7)53(21,26-4)41(44)11)48(58)33-45-37-52(20,25-3)57(39(8)9)54(22,27-5)42(45)12/h31-32,34,41-42,44-45H,6,8,10,23-30,33,35-37H2,1-5,7,9,11-22H3
InChIKeyCSBULEOHORXGOQ-UHFFFAOYSA-N
XLogP15.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.37
LogP ≤ 515.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one?
The IUPAC name of 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one (CID 143317347) is 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one.
What is the SMILES notation for 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one?
The canonical SMILES for 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one is C=C(C)N1C(C)(CC)CC(CC(=C)C(CCCC)(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(=O)CC2CC(C)(CC)N(C(=C)C)C(C)(CC)C2C)C(C)C1(C)CC.
What is the InChIKey of 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one?
The InChIKey is CSBULEOHORXGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H94N2O/c1-23-28-29-55(35-43-31-46(49(13,14)15)34-47(32-43)50(16,17)18,40(10)30-44-36-51(19,24-2)56(38(6)7)53(21,26-4)41(44)11)48(58)33-45-37-52(20,25-3)57(39(8)9)54(22,27-5)42(45)12/h31-32,34,41-42,44-45H,6,8,10,23-30,33,35-37H2,1-5,7,9,11-22H3.
What are the key properties of 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one?
3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one has a molecular weight of 799.37 g/mol, XLogP of 15.56, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butylphenyl)methyl]-1-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)-3-[3-(2,6-diethyl-2,3,6-trimethyl-1-prop-1-en-2-ylpiperidin-4-yl)prop-1-en-2-yl]heptan-2-one is sourced from PubChem (CID 143317347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).