(1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate

C14H17I3NO2+ — CID 155784594

IUPAC(1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate
SMILESC[NH+]1CCC(COC(=O)c2cc(I)cc(I)c2I)CC1
InChIInChI=1S/C14H16I3NO2/c1-18-4-2-9(3-5-18)8-20-14(19)11-6-10(15)7-12(16)13(11)17/h6-7,9H,2-5,8H2,1H3/p+1
InChIKeyMUBWZYCJFGUUPY-UHFFFAOYSA-O
MW612.01 g/mol
LogP2.58
Rot. Bonds3

About (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate

(1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate (PubChem CID 155784594) has the molecular formula C14H17I3NO2+ and a molecular weight of 612.01 g/mol. Its IUPAC name is (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name(1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate
PubChem CID155784594
Molecular FormulaC14H17I3NO2+
Molecular Weight612.01 g/mol
Exact Mass611.84
IUPAC Name(1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate
SMILESC[NH+]1CCC(COC(=O)c2cc(I)cc(I)c2I)CC1
InChIInChI=1S/C14H16I3NO2/c1-18-4-2-9(3-5-18)8-20-14(19)11-6-10(15)7-12(16)13(11)17/h6-7,9H,2-5,8H2,1H3/p+1
InChIKeyMUBWZYCJFGUUPY-UHFFFAOYSA-O
XLogP2.58
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.01
LogP ≤ 52.58
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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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate?
The IUPAC name of (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate (CID 155784594) is (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate.
What is the SMILES notation for (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate?
The canonical SMILES for (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate is C[NH+]1CCC(COC(=O)c2cc(I)cc(I)c2I)CC1.
What is the InChIKey of (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate?
The InChIKey is MUBWZYCJFGUUPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16I3NO2/c1-18-4-2-9(3-5-18)8-20-14(19)11-6-10(15)7-12(16)13(11)17/h6-7,9H,2-5,8H2,1H3/p+1.
What are the key properties of (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate?
(1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate has a molecular weight of 612.01 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate is sourced from PubChem (CID 155784594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).