(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide

C19H24INOS — CID 11958775

IUPAC(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide
SMILESC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1cccs1)C2.[I-]
InChIInChI=1S/C19H24NOS.HI/c1-20-11-9-15(10-12-20)17(14-20)19(21,18-8-5-13-22-18)16-6-3-2-4-7-16;/h2-8,13,15,17,21H,9-12,14H2,1H3;1H/q+1;/p-1
InChIKeyYPPQBIICQQUZAY-UHFFFAOYSA-M
MW441.38 g/mol
LogP0.47
Rot. Bonds3

About (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide

(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide (PubChem CID 11958775) has the molecular formula C19H24INOS and a molecular weight of 441.38 g/mol. Its IUPAC name is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide.

Molecular Properties

Compound Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide
PubChem CID11958775
Molecular FormulaC19H24INOS
Molecular Weight441.38 g/mol
Exact Mass441.06
IUPAC Name(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide
SMILESC[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1cccs1)C2.[I-]
InChIInChI=1S/C19H24NOS.HI/c1-20-11-9-15(10-12-20)17(14-20)19(21,18-8-5-13-22-18)16-6-3-2-4-7-16;/h2-8,13,15,17,21H,9-12,14H2,1H3;1H/q+1;/p-1
InChIKeyYPPQBIICQQUZAY-UHFFFAOYSA-M
XLogP0.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 50.47
H-Bond Donors ≤ 51
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 (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide?
The IUPAC name of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide (CID 11958775) is (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide.
What is the SMILES notation for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide?
The canonical SMILES for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide is C[N+]12CCC(CC1)C(C(O)(c1ccccc1)c1cccs1)C2.[I-].
What is the InChIKey of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide?
The InChIKey is YPPQBIICQQUZAY-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24NOS.HI/c1-20-11-9-15(10-12-20)17(14-20)19(21,18-8-5-13-22-18)16-6-3-2-4-7-16;/h2-8,13,15,17,21H,9-12,14H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide?
(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide has a molecular weight of 441.38 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl)-phenyl-thiophen-2-ylmethanol iodide is sourced from PubChem (CID 11958775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).