1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride

C9H12Cl3I3O6 — CID 69484403

IUPAC1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)C1(I)CC(I)(C(=O)O)CC(I)(C(=O)O)C1
InChIInChI=1S/C9H9I3O6.3ClH/c10-7(4(13)14)1-8(11,5(15)16)3-9(12,2-7)6(17)18;;;/h1-3H2,(H,13,14)(H,15,16)(H,17,18);3*1H
InChIKeyWXDHKTJEPGLBNT-UHFFFAOYSA-N
MW703.26 g/mol
LogP3.21
Rot. Bonds3

About 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride

1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride (PubChem CID 69484403) has the molecular formula C9H12Cl3I3O6 and a molecular weight of 703.26 g/mol. Its IUPAC name is 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride.

Molecular Properties

Compound Name1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride
PubChem CID69484403
Molecular FormulaC9H12Cl3I3O6
Molecular Weight703.26 g/mol
Exact Mass701.68
IUPAC Name1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride
SMILESCl.Cl.Cl.O=C(O)C1(I)CC(I)(C(=O)O)CC(I)(C(=O)O)C1
InChIInChI=1S/C9H9I3O6.3ClH/c10-7(4(13)14)1-8(11,5(15)16)3-9(12,2-7)6(17)18;;;/h1-3H2,(H,13,14)(H,15,16)(H,17,18);3*1H
InChIKeyWXDHKTJEPGLBNT-UHFFFAOYSA-N
XLogP3.21
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.26
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 14143344
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carbonic acid;ethene;hydrochloride
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1-cyano-2,2-difluorocyclopropane-1-carboxylic acid
CID 45084701
4-aminopiperidine-4-carboxylic acid;dihydrochloride
CID 22907088
(1S)-1-hydroxy-2,2-dimethylcyclopropane-1-carboxylic acid
CID 10909599
1,3,5-tris(methylamino)cyclohexane-1,3,5-tricarboxylic acid
CID 174766010
(1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylic acid
CID 86313116
7-acetyladamantane-1,3,5-tricarboxylic acid
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(1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
CID 7003716
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CID 178000395

Frequently Asked Questions

What is the IUPAC name of 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride?
The IUPAC name of 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride (CID 69484403) is 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride.
What is the SMILES notation for 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride?
The canonical SMILES for 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride is Cl.Cl.Cl.O=C(O)C1(I)CC(I)(C(=O)O)CC(I)(C(=O)O)C1.
What is the InChIKey of 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride?
The InChIKey is WXDHKTJEPGLBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9I3O6.3ClH/c10-7(4(13)14)1-8(11,5(15)16)3-9(12,2-7)6(17)18;;;/h1-3H2,(H,13,14)(H,15,16)(H,17,18);3*1H.
What are the key properties of 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride?
1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride has a molecular weight of 703.26 g/mol, XLogP of 3.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triiodocyclohexane-1,3,5-tricarboxylic acid;trihydrochloride is sourced from PubChem (CID 69484403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).