2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate

C18H24I3NO2 — CID 154609295

IUPAC2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCC1CC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC(C)N1C
InChIInChI=1S/C18H24I3NO2/c1-10-6-12(7-11(2)22(10)5)18(3,4)24-17(23)14-8-13(19)9-15(20)16(14)21/h8-12H,6-7H2,1-5H3
InChIKeyIYMDHFTYYFBRBO-UHFFFAOYSA-N
MW667.11 g/mol
LogP5.55
Rot. Bonds3

About 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate

2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate (PubChem CID 154609295) has the molecular formula C18H24I3NO2 and a molecular weight of 667.11 g/mol. Its IUPAC name is 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
PubChem CID154609295
Molecular FormulaC18H24I3NO2
Molecular Weight667.11 g/mol
Exact Mass666.89
IUPAC Name2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCC1CC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC(C)N1C
InChIInChI=1S/C18H24I3NO2/c1-10-6-12(7-11(2)22(10)5)18(3,4)24-17(23)14-8-13(19)9-15(20)16(14)21/h8-12H,6-7H2,1-5H3
InChIKeyIYMDHFTYYFBRBO-UHFFFAOYSA-N
XLogP5.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.11
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609352
2-(2,6-dimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609195
2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609203
2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609498
2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
CID 166931063
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate
CID 170393049
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
CID 162771756
piperidin-4-yl 2,3,5-triiodobenzoate
CID 155784661
2-piperidin-4-ylpropan-2-yl 2-bromo-5-iodobenzoate
CID 154609291
[3-(2-hydroxy-3,5-diiodobenzoyl)oxy-5-(2-piperidin-4-ylpropan-2-yloxycarbonyl)phenyl] 2-hydroxy-3,5-diiodobenzoate
CID 154609301

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The IUPAC name of 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate (CID 154609295) is 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate.
What is the SMILES notation for 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The canonical SMILES for 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate is CC1CC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC(C)N1C.
What is the InChIKey of 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The InChIKey is IYMDHFTYYFBRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24I3NO2/c1-10-6-12(7-11(2)22(10)5)18(3,4)24-17(23)14-8-13(19)9-15(20)16(14)21/h8-12H,6-7H2,1-5H3.
What are the key properties of 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate has a molecular weight of 667.11 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate is sourced from PubChem (CID 154609295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).