CID 131842560

C16H17HgINO2Sn — CID 131842560

IUPAC—
SMILESC[N+](C)(CC(=O)O[Sn])c1ccc([Hg]c2ccccc2)cc1.[I-]
InChIInChI=1S/C10H12NO2.C6H5.Hg.HI.Sn/c1-11(2,8-10(12)13)9-6-4-3-5-7-9;1-2-4-6-5-3-1;;;/h4-7H,8H2,1-2H3;1-5H;;1H;/q;;;;+1/p-1
InChIKeyHRVDSBQGJYBXAQ-UHFFFAOYSA-M
MW701.52 g/mol
LogP-2.08
Rot. Bonds5

About CID 131842560

CID 131842560 (PubChem CID 131842560) has the molecular formula C16H17HgINO2Sn and a molecular weight of 701.52 g/mol.

Molecular Properties

Compound NameCID 131842560
PubChem CID131842560
Molecular FormulaC16H17HgINO2Sn
Molecular Weight701.52 g/mol
Exact Mass703.90
IUPAC Name—
SMILESC[N+](C)(CC(=O)O[Sn])c1ccc([Hg]c2ccccc2)cc1.[I-]
InChIInChI=1S/C10H12NO2.C6H5.Hg.HI.Sn/c1-11(2,8-10(12)13)9-6-4-3-5-7-9;1-2-4-6-5-3-1;;;/h4-7H,8H2,1-2H3;1-5H;;1H;/q;;;;+1/p-1
InChIKeyHRVDSBQGJYBXAQ-UHFFFAOYSA-M
XLogP-2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.52
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[dimethyl(phenyl)azaniumyl]acetate;hydrochloride
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benzyl-dimethyl-phenylazanium;oxalic acid
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methylsilyl 2-phenylacetate
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(4-benzoyloxyphenyl)-[2-[4-(hydroxymethyl)phenyl]-2-oxoethyl]-dimethylazanium
CID 58225794
ethylsilyl 2-phenylacetate
CID 154128233
but-3-enyl-dimethyl-phenylazanium
CID 141437462
CID 172801156
CID 172801156
trimethyl-[4-[2-oxo-2-(8-phenoxyoctoxy)ethyl]phenyl]azanium
CID 18345332
2-(dimethylamino)ethyl 2-phenylacetate;hydrochloride
CID 2930131
dimethyl-(113C)methyl-phenylazanium iodide
CID 11334548
trimethyl-[4-[2-oxo-2-[4-(4-phenylmethoxyphenoxy)butoxy]ethyl]phenyl]azanium iodide
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Frequently Asked Questions

What is the IUPAC name of CID 131842560?
The IUPAC name of CID 131842560 (CID 131842560) is not available.
What is the SMILES notation for CID 131842560?
The canonical SMILES for CID 131842560 is C[N+](C)(CC(=O)O[Sn])c1ccc([Hg]c2ccccc2)cc1.[I-].
What is the InChIKey of CID 131842560?
The InChIKey is HRVDSBQGJYBXAQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12NO2.C6H5.Hg.HI.Sn/c1-11(2,8-10(12)13)9-6-4-3-5-7-9;1-2-4-6-5-3-1;;;/h4-7H,8H2,1-2H3;1-5H;;1H;/q;;;;+1/p-1.
What are the key properties of CID 131842560?
CID 131842560 has a molecular weight of 701.52 g/mol, XLogP of -2.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131842560 is sourced from PubChem (CID 131842560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).