ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium

C11H11I3NO2+ — CID 152918114

IUPACethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
SMILESC=C[NH2+]CCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H10I3NO2/c1-2-15-3-4-17-11(16)8-5-7(12)6-9(13)10(8)14/h2,5-6,15H,1,3-4H2/p+1
InChIKeyUINIFJHSMYJWIN-UHFFFAOYSA-O
MW569.93 g/mol
LogP2.36
Rot. Bonds5

About ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium

ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium (PubChem CID 152918114) has the molecular formula C11H11I3NO2+ and a molecular weight of 569.93 g/mol. Its IUPAC name is ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium.

Molecular Properties

Compound Nameethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
PubChem CID152918114
Molecular FormulaC11H11I3NO2+
Molecular Weight569.93 g/mol
Exact Mass569.79
IUPAC Nameethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
SMILESC=C[NH2+]CCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H10I3NO2/c1-2-15-3-4-17-11(16)8-5-7(12)6-9(13)10(8)14/h2,5-6,15H,1,3-4H2/p+1
InChIKeyUINIFJHSMYJWIN-UHFFFAOYSA-O
XLogP2.36
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.93
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
CID 176596739
1-iodo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471802
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861
1-bromo-3-(2,3,5-triiodobenzoyl)oxypropane-2-sulfonate
CID 153471774
2,3,5-triiodobenzohydrazide
CID 15515243
2,3,5-triiodo-N-prop-2-enylbenzamide
CID 4551510

Frequently Asked Questions

What is the IUPAC name of ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium?
The IUPAC name of ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium (CID 152918114) is ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium.
What is the SMILES notation for ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium?
The canonical SMILES for ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium is C=C[NH2+]CCOC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium?
The InChIKey is UINIFJHSMYJWIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H10I3NO2/c1-2-15-3-4-17-11(16)8-5-7(12)6-9(13)10(8)14/h2,5-6,15H,1,3-4H2/p+1.
What are the key properties of ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium?
ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium has a molecular weight of 569.93 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium is sourced from PubChem (CID 152918114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).