3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide

C26H25BrINOS — CID 72697452

IUPAC3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide
SMILESO=S(c1cc2ccccc2[n+](CCCCCc2ccccc2)c1)c1ccccc1Br.[I-]
InChIInChI=1S/C26H25BrNOS.HI/c27-24-15-7-9-17-26(24)30(29)23-19-22-14-6-8-16-25(22)28(20-23)18-10-2-5-13-21-11-3-1-4-12-21;/h1,3-4,6-9,11-12,14-17,19-20H,2,5,10,13,18H2;1H/q+1;/p-1
InChIKeySIQHHOAXDYKECK-UHFFFAOYSA-M
MW606.37 g/mol
LogP3.47
Rot. Bonds8

About 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide

3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide (PubChem CID 72697452) has the molecular formula C26H25BrINOS and a molecular weight of 606.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide.

Molecular Properties

Compound Name3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide
PubChem CID72697452
Molecular FormulaC26H25BrINOS
Molecular Weight606.37 g/mol
Exact Mass604.99
IUPAC Name3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide
SMILESO=S(c1cc2ccccc2[n+](CCCCCc2ccccc2)c1)c1ccccc1Br.[I-]
InChIInChI=1S/C26H25BrNOS.HI/c27-24-15-7-9-17-26(24)30(29)23-19-22-14-6-8-16-25(22)28(20-23)18-10-2-5-13-21-11-3-1-4-12-21;/h1,3-4,6-9,11-12,14-17,19-20H,2,5,10,13,18H2;1H/q+1;/p-1
InChIKeySIQHHOAXDYKECK-UHFFFAOYSA-M
XLogP3.47
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide?
The IUPAC name of 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide (CID 72697452) is 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide.
What is the SMILES notation for 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide?
The canonical SMILES for 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide is O=S(c1cc2ccccc2[n+](CCCCCc2ccccc2)c1)c1ccccc1Br.[I-].
What is the InChIKey of 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide?
The InChIKey is SIQHHOAXDYKECK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H25BrNOS.HI/c27-24-15-7-9-17-26(24)30(29)23-19-22-14-6-8-16-25(22)28(20-23)18-10-2-5-13-21-11-3-1-4-12-21;/h1,3-4,6-9,11-12,14-17,19-20H,2,5,10,13,18H2;1H/q+1;/p-1.
What are the key properties of 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide?
3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide has a molecular weight of 606.37 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)sulfinyl-1-(5-phenylpentyl)quinolin-1-ium iodide is sourced from PubChem (CID 72697452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).