[4-(4-bromobutoxy)phenyl]-phenyliodanium

C16H17BrIO+ — CID 150846349

IUPAC[4-(4-bromobutoxy)phenyl]-phenyliodanium
SMILESBrCCCCOc1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H17BrIO/c17-12-4-5-13-19-16-10-8-15(9-11-16)18-14-6-2-1-3-7-14/h1-3,6-11H,4-5,12-13H2/q+1
InChIKeyKPBRVWMMPWPBGY-UHFFFAOYSA-N
MW432.12 g/mol
LogP1.37
Rot. Bonds7

About [4-(4-bromobutoxy)phenyl]-phenyliodanium

[4-(4-bromobutoxy)phenyl]-phenyliodanium (PubChem CID 150846349) has the molecular formula C16H17BrIO+ and a molecular weight of 432.12 g/mol. Its IUPAC name is [4-(4-bromobutoxy)phenyl]-phenyliodanium.

Molecular Properties

Compound Name[4-(4-bromobutoxy)phenyl]-phenyliodanium
PubChem CID150846349
Molecular FormulaC16H17BrIO+
Molecular Weight432.12 g/mol
Exact Mass430.95
IUPAC Name[4-(4-bromobutoxy)phenyl]-phenyliodanium
SMILESBrCCCCOc1ccc([I+]c2ccccc2)cc1
InChIInChI=1S/C16H17BrIO/c17-12-4-5-13-19-16-10-8-15(9-11-16)18-14-6-2-1-3-7-14/h1-3,6-11H,4-5,12-13H2/q+1
InChIKeyKPBRVWMMPWPBGY-UHFFFAOYSA-N
XLogP1.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.12
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4-octadecoxyphenyl)-phenyliodanium hexafluorophosphate
CID 22342087
1-(8-bromooctoxy)-4-phenylmethoxybenzene
CID 86051798
1-(5-bromopentoxy)-4-phenylmethoxybenzene;1-(3-bromopropoxy)-4-phenylmethoxybenzene
CID 158329234
1-(3-bromopropoxy)-4-(2-phenylethynyl)benzene
CID 102197588
bis[4-(2-phenoxyethyl)phenyl]iodanium
CID 178069647
bis[4-(2-chloroethoxy)phenyl]iodanium
CID 20582192
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
CID 147476993
CID 147476993
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
2-(9-bromononoxy)naphthalene
CID 105343234
(4-butoxyphenyl)-phenyliodanium;diphenyliodanium;trifluoromethanesulfonate
CID 171926953

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromobutoxy)phenyl]-phenyliodanium?
The IUPAC name of [4-(4-bromobutoxy)phenyl]-phenyliodanium (CID 150846349) is [4-(4-bromobutoxy)phenyl]-phenyliodanium.
What is the SMILES notation for [4-(4-bromobutoxy)phenyl]-phenyliodanium?
The canonical SMILES for [4-(4-bromobutoxy)phenyl]-phenyliodanium is BrCCCCOc1ccc([I+]c2ccccc2)cc1.
What is the InChIKey of [4-(4-bromobutoxy)phenyl]-phenyliodanium?
The InChIKey is KPBRVWMMPWPBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrIO/c17-12-4-5-13-19-16-10-8-15(9-11-16)18-14-6-2-1-3-7-14/h1-3,6-11H,4-5,12-13H2/q+1.
What are the key properties of [4-(4-bromobutoxy)phenyl]-phenyliodanium?
[4-(4-bromobutoxy)phenyl]-phenyliodanium has a molecular weight of 432.12 g/mol, XLogP of 1.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromobutoxy)phenyl]-phenyliodanium is sourced from PubChem (CID 150846349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).