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

C17H23I3NO2+ — CID 154609352

IUPAC2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCC1CC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC(C)[NH2+]1
InChIInChI=1S/C17H22I3NO2/c1-9-5-11(6-10(2)21-9)17(3,4)23-16(22)13-7-12(18)8-14(19)15(13)20/h7-11,21H,5-6H2,1-4H3/p+1
InChIKeyXHCVHPWEOIUTHE-UHFFFAOYSA-O
MW654.09 g/mol
LogP4.19
Rot. Bonds3

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

2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate (PubChem CID 154609352) has the molecular formula C17H23I3NO2+ and a molecular weight of 654.09 g/mol. Its IUPAC name is 2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate
PubChem CID154609352
Molecular FormulaC17H23I3NO2+
Molecular Weight654.09 g/mol
Exact Mass653.89
IUPAC Name2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate
SMILESCC1CC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC(C)[NH2+]1
InChIInChI=1S/C17H22I3NO2/c1-9-5-11(6-10(2)21-9)17(3,4)23-16(22)13-7-12(18)8-14(19)15(13)20/h7-11,21H,5-6H2,1-4H3/p+1
InChIKeyXHCVHPWEOIUTHE-UHFFFAOYSA-O
XLogP4.19
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.09
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609195
2-(1,2,6-trimethylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609295
2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609498
2-(1-methylpiperidin-4-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609203
2-piperidin-4-ylpropan-2-yl 3,5-diiodo-2-methoxybenzoate
CID 166931063
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
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
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
2,2-difluoro-2-(2,3,5-triiodobenzoyl)oxyethanesulfonic acid
CID 170530876
3-cyclopentyl-2,2-difluoro-3-(2,3,5-triiodobenzoyl)oxypropanoic acid
CID 162771756

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The IUPAC name of 2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate (CID 154609352) is 2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate.
What is the SMILES notation for 2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The canonical SMILES for 2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate is CC1CC(C(C)(C)OC(=O)c2cc(I)cc(I)c2I)CC(C)[NH2+]1.
What is the InChIKey of 2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
The InChIKey is XHCVHPWEOIUTHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22I3NO2/c1-9-5-11(6-10(2)21-9)17(3,4)23-16(22)13-7-12(18)8-14(19)15(13)20/h7-11,21H,5-6H2,1-4H3/p+1.
What are the key properties of 2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate?
2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate has a molecular weight of 654.09 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylpiperidin-1-ium-4-yl)propan-2-yl 2,3,5-triiodobenzoate is sourced from PubChem (CID 154609352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).