[4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide

C18H23IN2O2 — CID 24833369

IUPAC[4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide
SMILESCN(C)C(=O)Oc1ccc([N+](C)(C)C)c(-c2ccccc2)c1.[I-]
InChIInChI=1S/C18H23N2O2.HI/c1-19(2)18(21)22-15-11-12-17(20(3,4)5)16(13-15)14-9-7-6-8-10-14;/h6-13H,1-5H3;1H/q+1;/p-1
InChIKeyYDOVXQSCKAVKEM-UHFFFAOYSA-M
MW426.30 g/mol
LogP0.61
Rot. Bonds3

About [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide

[4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide (PubChem CID 24833369) has the molecular formula C18H23IN2O2 and a molecular weight of 426.30 g/mol. Its IUPAC name is [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide.

Molecular Properties

Compound Name[4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide
PubChem CID24833369
Molecular FormulaC18H23IN2O2
Molecular Weight426.30 g/mol
Exact Mass426.08
IUPAC Name[4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide
SMILESCN(C)C(=O)Oc1ccc([N+](C)(C)C)c(-c2ccccc2)c1.[I-]
InChIInChI=1S/C18H23N2O2.HI/c1-19(2)18(21)22-15-11-12-17(20(3,4)5)16(13-15)14-9-7-6-8-10-14;/h6-13H,1-5H3;1H/q+1;/p-1
InChIKeyYDOVXQSCKAVKEM-UHFFFAOYSA-M
XLogP0.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide?
The IUPAC name of [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide (CID 24833369) is [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide.
What is the SMILES notation for [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide?
The canonical SMILES for [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide is CN(C)C(=O)Oc1ccc([N+](C)(C)C)c(-c2ccccc2)c1.[I-].
What is the InChIKey of [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide?
The InChIKey is YDOVXQSCKAVKEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H23N2O2.HI/c1-19(2)18(21)22-15-11-12-17(20(3,4)5)16(13-15)14-9-7-6-8-10-14;/h6-13H,1-5H3;1H/q+1;/p-1.
What are the key properties of [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide?
[4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide has a molecular weight of 426.30 g/mol, XLogP of 0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylcarbamoyloxy)-2-phenylphenyl]-trimethylazanium iodide is sourced from PubChem (CID 24833369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).