4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide

C30H29Br2IN2 — CID 154594280

IUPAC4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide
SMILESCCN(CC)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3cccc(Br)c3)[n+]2C)cc1.[I-]
InChIInChI=1S/C30H29Br2N2.HI/c1-4-34(5-2)28-16-9-22(10-17-28)11-18-29-20-25(23-12-14-26(31)15-13-23)21-30(33(29)3)24-7-6-8-27(32)19-24;/h6-21H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyIPWOPQIZPJYTLW-UHFFFAOYSA-M
MW704.29 g/mol
LogP5.39
Rot. Bonds7

About 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide

4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide (PubChem CID 154594280) has the molecular formula C30H29Br2IN2 and a molecular weight of 704.29 g/mol. Its IUPAC name is 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide.

Molecular Properties

Compound Name4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide
PubChem CID154594280
Molecular FormulaC30H29Br2IN2
Molecular Weight704.29 g/mol
Exact Mass701.97
IUPAC Name4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide
SMILESCCN(CC)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3cccc(Br)c3)[n+]2C)cc1.[I-]
InChIInChI=1S/C30H29Br2N2.HI/c1-4-34(5-2)28-16-9-22(10-17-28)11-18-29-20-25(23-12-14-26(31)15-13-23)21-30(33(29)3)24-7-6-8-27(32)19-24;/h6-21H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyIPWOPQIZPJYTLW-UHFFFAOYSA-M
XLogP5.39
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.29
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide?
The IUPAC name of 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide (CID 154594280) is 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide.
What is the SMILES notation for 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide?
The canonical SMILES for 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide is CCN(CC)c1ccc(/C=C/c2cc(-c3ccc(Br)cc3)cc(-c3cccc(Br)c3)[n+]2C)cc1.[I-].
What is the InChIKey of 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide?
The InChIKey is IPWOPQIZPJYTLW-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H29Br2N2.HI/c1-4-34(5-2)28-16-9-22(10-17-28)11-18-29-20-25(23-12-14-26(31)15-13-23)21-30(33(29)3)24-7-6-8-27(32)19-24;/h6-21H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide?
4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide has a molecular weight of 704.29 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-(3-bromophenyl)-4-(4-bromophenyl)-1-methylpyridin-1-ium-2-yl]ethenyl]-N,N-diethylaniline iodide is sourced from PubChem (CID 154594280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).