(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide

C19H23IN2O2S — CID 90645355

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide
SMILESC[N+]12CCC(OC(=O)Nc3ccsc3-c3ccccc3)(CC1)CC2.[I-]
InChIInChI=1S/C19H22N2O2S.HI/c1-21-11-8-19(9-12-21,10-13-21)23-18(22)20-16-7-14-24-17(16)15-5-3-2-4-6-15;/h2-7,14H,8-13H2,1H3;1H
InChIKeyWEAVSVUDUJSNQJ-UHFFFAOYSA-N
MW470.38 g/mol
LogP1.35
Rot. Bonds3

About (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide

(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide (PubChem CID 90645355) has the molecular formula C19H23IN2O2S and a molecular weight of 470.38 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide
PubChem CID90645355
Molecular FormulaC19H23IN2O2S
Molecular Weight470.38 g/mol
Exact Mass470.05
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide
SMILESC[N+]12CCC(OC(=O)Nc3ccsc3-c3ccccc3)(CC1)CC2.[I-]
InChIInChI=1S/C19H22N2O2S.HI/c1-21-11-8-19(9-12-21,10-13-21)23-18(22)20-16-7-14-24-17(16)15-5-3-2-4-6-15;/h2-7,14H,8-13H2,1H3;1H
InChIKeyWEAVSVUDUJSNQJ-UHFFFAOYSA-N
XLogP1.35
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide (CID 90645355) is (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide is C[N+]12CCC(OC(=O)Nc3ccsc3-c3ccccc3)(CC1)CC2.[I-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide?
The InChIKey is WEAVSVUDUJSNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.HI/c1-21-11-8-19(9-12-21,10-13-21)23-18(22)20-16-7-14-24-17(16)15-5-3-2-4-6-15;/h2-7,14H,8-13H2,1H3;1H.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide has a molecular weight of 470.38 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-4-yl) N-(2-phenylthiophen-3-yl)carbamate iodide is sourced from PubChem (CID 90645355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).