2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide

C18H14Br2INO — CID 164620104

IUPAC2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide
SMILESC[n+]1c(/C=C/c2cc(Br)c(O)c(Br)c2)ccc2ccccc21.[I-]
InChIInChI=1S/C18H13Br2NO.HI/c1-21-14(9-7-13-4-2-3-5-17(13)21)8-6-12-10-15(19)18(22)16(20)11-12;/h2-11H,1H3;1H
InChIKeyCRIQCMCQQMJWAP-UHFFFAOYSA-N
MW547.03 g/mol
LogP2.07
Rot. Bonds2

About 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide

2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide (PubChem CID 164620104) has the molecular formula C18H14Br2INO and a molecular weight of 547.03 g/mol. Its IUPAC name is 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide.

Molecular Properties

Compound Name2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide
PubChem CID164620104
Molecular FormulaC18H14Br2INO
Molecular Weight547.03 g/mol
Exact Mass544.85
IUPAC Name2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide
SMILESC[n+]1c(/C=C/c2cc(Br)c(O)c(Br)c2)ccc2ccccc21.[I-]
InChIInChI=1S/C18H13Br2NO.HI/c1-21-14(9-7-13-4-2-3-5-17(13)21)8-6-12-10-15(19)18(22)16(20)11-12;/h2-11H,1H3;1H
InChIKeyCRIQCMCQQMJWAP-UHFFFAOYSA-N
XLogP2.07
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide?
The IUPAC name of 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide (CID 164620104) is 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide.
What is the SMILES notation for 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide?
The canonical SMILES for 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide is C[n+]1c(/C=C/c2cc(Br)c(O)c(Br)c2)ccc2ccccc21.[I-].
What is the InChIKey of 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide?
The InChIKey is CRIQCMCQQMJWAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Br2NO.HI/c1-21-14(9-7-13-4-2-3-5-17(13)21)8-6-12-10-15(19)18(22)16(20)11-12;/h2-11H,1H3;1H.
What are the key properties of 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide?
2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide has a molecular weight of 547.03 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol iodide is sourced from PubChem (CID 164620104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).