bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium

C13H19INO4+ — CID 155784818

IUPACbis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium
SMILESO=C(OCC[NH+](CCO)CCO)c1cccc(I)c1
InChIInChI=1S/C13H18INO4/c14-12-3-1-2-11(10-12)13(18)19-9-6-15(4-7-16)5-8-17/h1-3,10,16-17H,4-9H2/p+1
InChIKeyAEBAYBBWJXVQSF-UHFFFAOYSA-O
MW380.20 g/mol
LogP-0.68
Rot. Bonds8

About bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium

bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium (PubChem CID 155784818) has the molecular formula C13H19INO4+ and a molecular weight of 380.20 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium
PubChem CID155784818
Molecular FormulaC13H19INO4+
Molecular Weight380.20 g/mol
Exact Mass380.04
IUPAC Namebis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium
SMILESO=C(OCC[NH+](CCO)CCO)c1cccc(I)c1
InChIInChI=1S/C13H18INO4/c14-12-3-1-2-11(10-12)13(18)19-9-6-15(4-7-16)5-8-17/h1-3,10,16-17H,4-9H2/p+1
InChIKeyAEBAYBBWJXVQSF-UHFFFAOYSA-O
XLogP-0.68
TPSA71.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 5-0.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-hydroxyethyl)-[2-(2-iodobenzoyl)oxyethyl]azanium;bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium;diethyl-[2-(2-iodobenzoyl)oxyethyl]azanium;diethyl-[2-(3-iodobenzoyl)oxyethyl]azanium;diethyl-[2-(4-iodobenzoyl)oxyethyl]azanium;ethyl-(2-hydroxyethyl)-[2-(2-iodobenzoyl)oxyethyl]azanium;ethyl-(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium;ethyl-(2-hydroxyethyl)-[2-(4-iodobenzoyl)oxyethyl]azanium
CID 159786869
but-2-enyl 3-iodobenzoate
CID 76855292
2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl 3-iodobenzoate
CID 146365973
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3-iodobenzoate
CID 2394042
(2-morpholin-4-yl-2-oxoethyl) 3-iodobenzoate
CID 2418496
tert-butyl 3-iodobenzoate
CID 18386959
1-methoxypropan-2-yl 3-iodobenzoate
CID 71145343
2-(3-methylbenzoyl)oxyethyl 3-methylbenzoate
CID 23185550
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636
2-hydroxyethyl 3-(2-hydroxyethylperoxy)benzoate
CID 142637491
(4-carbamoylphenyl) 3-iodobenzoate
CID 8803284

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium?
The IUPAC name of bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium (CID 155784818) is bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium.
What is the SMILES notation for bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium?
The canonical SMILES for bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium is O=C(OCC[NH+](CCO)CCO)c1cccc(I)c1.
What is the InChIKey of bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium?
The InChIKey is AEBAYBBWJXVQSF-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H18INO4/c14-12-3-1-2-11(10-12)13(18)19-9-6-15(4-7-16)5-8-17/h1-3,10,16-17H,4-9H2/p+1.
What are the key properties of bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium?
bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium has a molecular weight of 380.20 g/mol, XLogP of -0.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-[2-(3-iodobenzoyl)oxyethyl]azanium is sourced from PubChem (CID 155784818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).