trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide

C15H36I3N3O3 — CID 173404279

IUPACtrimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide
SMILESC[N+](C)(C)C1C(O)C([N+](C)(C)C)C(O)C([N+](C)(C)C)C1O.[I-].[I-].[I-]
InChIInChI=1S/C15H36N3O3.3HI/c1-16(2,3)10-13(19)11(17(4,5)6)15(21)12(14(10)20)18(7,8)9;;;/h10-15,19-21H,1-9H3;3*1H/q+3;;;/p-3
InChIKeyLGNVEPNWAVVSOT-UHFFFAOYSA-K
MW687.18 g/mol
LogP-10.68
Rot. Bonds3

About trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide

trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide (PubChem CID 173404279) has the molecular formula C15H36I3N3O3 and a molecular weight of 687.18 g/mol. Its IUPAC name is trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide.

Molecular Properties

Compound Nametrimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide
PubChem CID173404279
Molecular FormulaC15H36I3N3O3
Molecular Weight687.18 g/mol
Exact Mass686.99
IUPAC Nametrimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide
SMILESC[N+](C)(C)C1C(O)C([N+](C)(C)C)C(O)C([N+](C)(C)C)C1O.[I-].[I-].[I-]
InChIInChI=1S/C15H36N3O3.3HI/c1-16(2,3)10-13(19)11(17(4,5)6)15(21)12(14(10)20)18(7,8)9;;;/h10-15,19-21H,1-9H3;3*1H/q+3;;;/p-3
InChIKeyLGNVEPNWAVVSOT-UHFFFAOYSA-K
XLogP-10.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.18
LogP ≤ 5-10.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide?
The IUPAC name of trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide (CID 173404279) is trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide.
What is the SMILES notation for trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide?
The canonical SMILES for trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide is C[N+](C)(C)C1C(O)C([N+](C)(C)C)C(O)C([N+](C)(C)C)C1O.[I-].[I-].[I-].
What is the InChIKey of trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide?
The InChIKey is LGNVEPNWAVVSOT-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H36N3O3.3HI/c1-16(2,3)10-13(19)11(17(4,5)6)15(21)12(14(10)20)18(7,8)9;;;/h10-15,19-21H,1-9H3;3*1H/q+3;;;/p-3.
What are the key properties of trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide?
trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide has a molecular weight of 687.18 g/mol, XLogP of -10.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2,4,6-trihydroxy-3,5-bis(trimethylazaniumyl)cyclohexyl]azanium triiodide is sourced from PubChem (CID 173404279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).