bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate

C29H54N2O4 — CID 121244522

IUPACbis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate
SMILESCC(C)C1(C)CC(OC(=O)CCCCCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C29H54N2O4/c1-20(2)28(9)18-22(16-26(5,6)30-28)34-24(32)14-12-11-13-15-25(33)35-23-17-27(7,8)31-29(10,19-23)21(3)4/h20-23,30-31H,11-19H2,1-10H3
InChIKeyAXKPJHUYSDUHCH-UHFFFAOYSA-N
MW494.76 g/mol
LogP5.91
Rot. Bonds10

About bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate

bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate (PubChem CID 121244522) has the molecular formula C29H54N2O4 and a molecular weight of 494.76 g/mol. Its IUPAC name is bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate.

Molecular Properties

Compound Namebis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate
PubChem CID121244522
Molecular FormulaC29H54N2O4
Molecular Weight494.76 g/mol
Exact Mass494.41
IUPAC Namebis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate
SMILESCC(C)C1(C)CC(OC(=O)CCCCCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1
InChIInChI=1S/C29H54N2O4/c1-20(2)28(9)18-22(16-26(5,6)30-28)34-24(32)14-12-11-13-15-25(33)35-23-17-27(7,8)31-29(10,19-23)21(3)4/h20-23,30-31H,11-19H2,1-10H3
InChIKeyAXKPJHUYSDUHCH-UHFFFAOYSA-N
XLogP5.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.76
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate?
The IUPAC name of bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate (CID 121244522) is bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate.
What is the SMILES notation for bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate?
The canonical SMILES for bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate is CC(C)C1(C)CC(OC(=O)CCCCCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)N1.
What is the InChIKey of bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate?
The InChIKey is AXKPJHUYSDUHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N2O4/c1-20(2)28(9)18-22(16-26(5,6)30-28)34-24(32)14-12-11-13-15-25(33)35-23-17-27(7,8)31-29(10,19-23)21(3)4/h20-23,30-31H,11-19H2,1-10H3.
What are the key properties of bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate?
bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate has a molecular weight of 494.76 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate is sourced from PubChem (CID 121244522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).