tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate

C52H94N4O8 — CID 121247839

IUPACtetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
SMILESCC(C)C1(C)CC(OC(=O)CCC(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C52H94N4O8/c1-31(2)49(17)27-35(23-45(9,10)53-49)61-40(57)22-21-39(42(58)62-36-24-46(11,12)54-50(18,28-36)32(3)4)41(43(59)63-37-25-47(13,14)55-51(19,29-37)33(5)6)44(60)64-38-26-48(15,16)56-52(20,30-38)34(7)8/h31-39,41,53-56H,21-30H2,1-20H3
InChIKeyLNAUOYPYMWSNBB-UHFFFAOYSA-N
MW903.34 g/mol
LogP8.95
Rot. Bonds15

About tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate

tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate (PubChem CID 121247839) has the molecular formula C52H94N4O8 and a molecular weight of 903.34 g/mol. Its IUPAC name is tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate.

Molecular Properties

Compound Nametetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
PubChem CID121247839
Molecular FormulaC52H94N4O8
Molecular Weight903.34 g/mol
Exact Mass902.71
IUPAC Nametetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
SMILESCC(C)C1(C)CC(OC(=O)CCC(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C52H94N4O8/c1-31(2)49(17)27-35(23-45(9,10)53-49)61-40(57)22-21-39(42(58)62-36-24-46(11,12)54-50(18,28-36)32(3)4)41(43(59)63-37-25-47(13,14)55-51(19,29-37)33(5)6)44(60)64-38-26-48(15,16)56-52(20,30-38)34(7)8/h31-39,41,53-56H,21-30H2,1-20H3
InChIKeyLNAUOYPYMWSNBB-UHFFFAOYSA-N
XLogP8.95
TPSA153.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.34
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate?
The IUPAC name of tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate (CID 121247839) is tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate.
What is the SMILES notation for tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate?
The canonical SMILES for tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate is CC(C)C1(C)CC(OC(=O)CCC(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1.
What is the InChIKey of tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate?
The InChIKey is LNAUOYPYMWSNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H94N4O8/c1-31(2)49(17)27-35(23-45(9,10)53-49)61-40(57)22-21-39(42(58)62-36-24-46(11,12)54-50(18,28-36)32(3)4)41(43(59)63-37-25-47(13,14)55-51(19,29-37)33(5)6)44(60)64-38-26-48(15,16)56-52(20,30-38)34(7)8/h31-39,41,53-56H,21-30H2,1-20H3.
What are the key properties of tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate?
tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate has a molecular weight of 903.34 g/mol, XLogP of 8.95, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate is sourced from PubChem (CID 121247839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).