6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate

C36H64N2O7 — CID 21348313

IUPAC6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate
SMILESCCCN1C(C)(C)CC(OC(=O)CCCCC(=O)OC2CC(C)(C)N(CCOC(=O)CCCCC(C)=O)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C36H64N2O7/c1-11-20-37-33(3,4)23-28(24-34(37,5)6)44-31(41)18-14-15-19-32(42)45-29-25-35(7,8)38(36(9,10)26-29)21-22-43-30(40)17-13-12-16-27(2)39/h28-29H,11-26H2,1-10H3
InChIKeyRWOUBMRRYASDOQ-UHFFFAOYSA-N
MW636.91 g/mol
LogP6.78
Rot. Bonds17

About 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate

6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate (PubChem CID 21348313) has the molecular formula C36H64N2O7 and a molecular weight of 636.91 g/mol. Its IUPAC name is 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate.

Molecular Properties

Compound Name6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate
PubChem CID21348313
Molecular FormulaC36H64N2O7
Molecular Weight636.91 g/mol
Exact Mass636.47
IUPAC Name6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate
SMILESCCCN1C(C)(C)CC(OC(=O)CCCCC(=O)OC2CC(C)(C)N(CCOC(=O)CCCCC(C)=O)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C36H64N2O7/c1-11-20-37-33(3,4)23-28(24-34(37,5)6)44-31(41)18-14-15-19-32(42)45-29-25-35(7,8)38(36(9,10)26-29)21-22-43-30(40)17-13-12-16-27(2)39/h28-29H,11-26H2,1-10H3
InChIKeyRWOUBMRRYASDOQ-UHFFFAOYSA-N
XLogP6.78
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.91
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate?
The IUPAC name of 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate (CID 21348313) is 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate.
What is the SMILES notation for 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate?
The canonical SMILES for 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate is CCCN1C(C)(C)CC(OC(=O)CCCCC(=O)OC2CC(C)(C)N(CCOC(=O)CCCCC(C)=O)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate?
The InChIKey is RWOUBMRRYASDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64N2O7/c1-11-20-37-33(3,4)23-28(24-34(37,5)6)44-31(41)18-14-15-19-32(42)45-29-25-35(7,8)38(36(9,10)26-29)21-22-43-30(40)17-13-12-16-27(2)39/h28-29H,11-26H2,1-10H3.
What are the key properties of 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate?
6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate has a molecular weight of 636.91 g/mol, XLogP of 6.78, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-[2,2,6,6-tetramethyl-1-[2-(6-oxoheptanoyloxy)ethyl]piperidin-4-yl] 1-O-(2,2,6,6-tetramethyl-1-propylpiperidin-4-yl) hexanedioate is sourced from PubChem (CID 21348313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).