1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate

C14H15I3NO2+ — CID 155784628

IUPAC1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate
SMILESO=C(OC1C[NH+]2CCC1CC2)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H14I3NO2/c15-9-5-10(13(17)11(16)6-9)14(19)20-12-7-18-3-1-8(12)2-4-18/h5-6,8,12H,1-4,7H2/p+1
InChIKeyPWAHVYHTSZXUNK-UHFFFAOYSA-O
MW609.99 g/mol
LogP2.33
Rot. Bonds2

About 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate

1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate (PubChem CID 155784628) has the molecular formula C14H15I3NO2+ and a molecular weight of 609.99 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate
PubChem CID155784628
Molecular FormulaC14H15I3NO2+
Molecular Weight609.99 g/mol
Exact Mass609.82
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate
SMILESO=C(OC1C[NH+]2CCC1CC2)c1cc(I)cc(I)c1I
InChIInChI=1S/C14H14I3NO2/c15-9-5-10(13(17)11(16)6-9)14(19)20-12-7-18-3-1-8(12)2-4-18/h5-6,8,12H,1-4,7H2/p+1
InChIKeyPWAHVYHTSZXUNK-UHFFFAOYSA-O
XLogP2.33
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.99
LogP ≤ 52.33
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

piperidin-4-yl 2,3,5-triiodobenzoate
CID 155784661
6-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carboxylate
CID 140821743
4-(2,3,5-triiodobenzoyl)oxycyclohexane-1-sulfonate
CID 153471751
(1-methylpiperidin-1-ium-4-yl)methyl 2,3,5-triiodobenzoate
CID 155784594
1-azoniabicyclo[2.2.2]octan-3-yl acetate
CID 78428589
1-azoniabicyclo[2.2.2]octan-3-yl 4-methoxybenzoate
CID 3637197
2-(azetidin-1-ium-3-yl)propan-2-yl 2,3,5-triiodobenzoate
CID 154609498
N-cyclopentyl-2,3,5-triiodobenzamide
CID 60631264
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
1,1-difluoro-2-[5-(2,3,5-triiodobenzoyl)oxybicyclo[2.2.1]heptane-2-carbonyl]oxyethanesulfonate
CID 140828195
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxycyclohex-2-ene-1-carbonyl]oxybenzenesulfonate
CID 153471694
(6-methyl-1,4,8,11-tetraoxa-6-azadispiro[4.1.47.35]tetradecan-13-yl) 2,3,5-triiodobenzoate
CID 170393049

Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate (CID 155784628) is 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate is O=C(OC1C[NH+]2CCC1CC2)c1cc(I)cc(I)c1I.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate?
The InChIKey is PWAHVYHTSZXUNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14I3NO2/c15-9-5-10(13(17)11(16)6-9)14(19)20-12-7-18-3-1-8(12)2-4-18/h5-6,8,12H,1-4,7H2/p+1.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate?
1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate has a molecular weight of 609.99 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-3-yl 2,3,5-triiodobenzoate is sourced from PubChem (CID 155784628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).