bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate

C30H42I2N2O8 — CID 70396415

IUPACbis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate
SMILESCC(=O)ON1C(C)(C)CC(OC(=O)c2cccc(C(=O)OC3CC(C)(C)N(OC(C)=O)C(C)(C)C3I)c2)C(I)C1(C)C
InChIInChI=1S/C30H42I2N2O8/c1-17(35)41-33-27(3,4)15-21(23(31)29(33,7)8)39-25(37)19-12-11-13-20(14-19)26(38)40-22-16-28(5,6)34(42-18(2)36)30(9,10)24(22)32/h11-14,21-24H,15-16H2,1-10H3
InChIKeyCLIZEAFQPUDSNB-UHFFFAOYSA-N
MW812.48 g/mol
LogP5.83
Rot. Bonds6

About bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate

bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate (PubChem CID 70396415) has the molecular formula C30H42I2N2O8 and a molecular weight of 812.48 g/mol. Its IUPAC name is bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate
PubChem CID70396415
Molecular FormulaC30H42I2N2O8
Molecular Weight812.48 g/mol
Exact Mass812.10
IUPAC Namebis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate
SMILESCC(=O)ON1C(C)(C)CC(OC(=O)c2cccc(C(=O)OC3CC(C)(C)N(OC(C)=O)C(C)(C)C3I)c2)C(I)C1(C)C
InChIInChI=1S/C30H42I2N2O8/c1-17(35)41-33-27(3,4)15-21(23(31)29(33,7)8)39-25(37)19-12-11-13-20(14-19)26(38)40-22-16-28(5,6)34(42-18(2)36)30(9,10)24(22)32/h11-14,21-24H,15-16H2,1-10H3
InChIKeyCLIZEAFQPUDSNB-UHFFFAOYSA-N
XLogP5.83
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.48
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate?
The IUPAC name of bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate (CID 70396415) is bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate.
What is the SMILES notation for bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate?
The canonical SMILES for bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate is CC(=O)ON1C(C)(C)CC(OC(=O)c2cccc(C(=O)OC3CC(C)(C)N(OC(C)=O)C(C)(C)C3I)c2)C(I)C1(C)C.
What is the InChIKey of bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate?
The InChIKey is CLIZEAFQPUDSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42I2N2O8/c1-17(35)41-33-27(3,4)15-21(23(31)29(33,7)8)39-25(37)19-12-11-13-20(14-19)26(38)40-22-16-28(5,6)34(42-18(2)36)30(9,10)24(22)32/h11-14,21-24H,15-16H2,1-10H3.
What are the key properties of bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate?
bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate has a molecular weight of 812.48 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-acetyloxy-3-iodo-2,2,6,6-tetramethylpiperidin-4-yl) benzene-1,3-dicarboxylate is sourced from PubChem (CID 70396415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).