bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide

C30H41I2N3O6 — CID 139200239

IUPACbis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide
SMILESC[N+](C)(C)c1cccc(C(=O)O)c1.C[N+](C)(C)c1cccc(C(=O)O)c1.C[N+](C)(C)c1cccc(C(=O)[O-])c1.[I-].[I-]
InChIInChI=1S/3C10H13NO2.2HI/c3*1-11(2,3)9-6-4-5-8(7-9)10(12)13;;/h3*4-7H,1-3H3;2*1H
InChIKeyWNCXBDOCUAALKG-UHFFFAOYSA-N
MW793.48 g/mol
LogP-2.58
Rot. Bonds6

About bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide

bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide (PubChem CID 139200239) has the molecular formula C30H41I2N3O6 and a molecular weight of 793.48 g/mol. Its IUPAC name is bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide.

Molecular Properties

Compound Namebis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide
PubChem CID139200239
Molecular FormulaC30H41I2N3O6
Molecular Weight793.48 g/mol
Exact Mass793.11
IUPAC Namebis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide
SMILESC[N+](C)(C)c1cccc(C(=O)O)c1.C[N+](C)(C)c1cccc(C(=O)O)c1.C[N+](C)(C)c1cccc(C(=O)[O-])c1.[I-].[I-]
InChIInChI=1S/3C10H13NO2.2HI/c3*1-11(2,3)9-6-4-5-8(7-9)10(12)13;;/h3*4-7H,1-3H3;2*1H
InChIKeyWNCXBDOCUAALKG-UHFFFAOYSA-N
XLogP-2.58
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.48
LogP ≤ 5-2.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide?
The IUPAC name of bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide (CID 139200239) is bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide.
What is the SMILES notation for bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide?
The canonical SMILES for bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide is C[N+](C)(C)c1cccc(C(=O)O)c1.C[N+](C)(C)c1cccc(C(=O)O)c1.C[N+](C)(C)c1cccc(C(=O)[O-])c1.[I-].[I-].
What is the InChIKey of bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide?
The InChIKey is WNCXBDOCUAALKG-UHFFFAOYSA-N. The full InChI is InChI=1S/3C10H13NO2.2HI/c3*1-11(2,3)9-6-4-5-8(7-9)10(12)13;;/h3*4-7H,1-3H3;2*1H.
What are the key properties of bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide?
bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide has a molecular weight of 793.48 g/mol, XLogP of -2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis((3-carboxyphenyl)-trimethylazanium);3-(trimethylazaniumyl)benzoate;diiodide is sourced from PubChem (CID 139200239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).