[2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide

C15H27I2N3O2 — CID 24833470

IUPAC[2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide
SMILESCN(C)C(=O)Oc1cc([N+](C)(C)C)ccc1[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C15H27N3O2.2HI/c1-16(2)15(19)20-14-11-12(17(3,4)5)9-10-13(14)18(6,7)8;;/h9-11H,1-8H3;2*1H/q+2;;/p-2
InChIKeySACVYOXUFCHDHP-UHFFFAOYSA-L
MW535.21 g/mol
LogP-3.85
Rot. Bonds3

About [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide

[2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide (PubChem CID 24833470) has the molecular formula C15H27I2N3O2 and a molecular weight of 535.21 g/mol. Its IUPAC name is [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide.

Molecular Properties

Compound Name[2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide
PubChem CID24833470
Molecular FormulaC15H27I2N3O2
Molecular Weight535.21 g/mol
Exact Mass535.02
IUPAC Name[2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide
SMILESCN(C)C(=O)Oc1cc([N+](C)(C)C)ccc1[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C15H27N3O2.2HI/c1-16(2)15(19)20-14-11-12(17(3,4)5)9-10-13(14)18(6,7)8;;/h9-11H,1-8H3;2*1H/q+2;;/p-2
InChIKeySACVYOXUFCHDHP-UHFFFAOYSA-L
XLogP-3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.21
LogP ≤ 5-3.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide?
The IUPAC name of [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide (CID 24833470) is [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide.
What is the SMILES notation for [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide?
The canonical SMILES for [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide is CN(C)C(=O)Oc1cc([N+](C)(C)C)ccc1[N+](C)(C)C.[I-].[I-].
What is the InChIKey of [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide?
The InChIKey is SACVYOXUFCHDHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H27N3O2.2HI/c1-16(2)15(19)20-14-11-12(17(3,4)5)9-10-13(14)18(6,7)8;;/h9-11H,1-8H3;2*1H/q+2;;/p-2.
What are the key properties of [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide?
[2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide has a molecular weight of 535.21 g/mol, XLogP of -3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylcarbamoyloxy)-4-(trimethylazaniumyl)phenyl]-trimethylazanium diiodide is sourced from PubChem (CID 24833470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).