[2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol

C30H29Br2N2O2+ — CID 154594234

About [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol

[2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol (PubChem CID 154594234) has the molecular formula C30H29Br2N2O2+ and a molecular weight of 609.38 g/mol. Its IUPAC name is [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol.

Molecular Properties

• Compound Name: [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol
• PubChem CID: 154594234
• Molecular Formula: C30H29Br2N2O2+
• Molecular Weight: 609.38 g/mol
• Exact Mass: 607.06
• IUPAC Name: [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol
• SMILES: COc1cc(-c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c(-c3ccc(Br)cc3)c2)cc(CO)c1Br
• InChI: InChI=1S/C30H29Br2N2O2/c1-33(2)26-12-5-20(6-13-26)7-14-27-16-23(22-15-24(19-35)30(32)29(18-22)36-4)17-28(34(27)3)21-8-10-25(31)11-9-21/h5-18,35H,19H2,1-4H3/q+1
• InChIKey: JQCFSCQRZRJVDG-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 36.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.38
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol?

The IUPAC name of [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol (CID 154594234) is [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol.

What is the SMILES notation for [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol?

The canonical SMILES for [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol is COc1cc(-c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c(-c3ccc(Br)cc3)c2)cc(CO)c1Br.

What is the InChIKey of [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol?

The InChIKey is JQCFSCQRZRJVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Br2N2O2/c1-33(2)26-12-5-20(6-13-26)7-14-27-16-23(22-15-24(19-35)30(32)29(18-22)36-4)17-28(34(27)3)21-8-10-25(31)11-9-21/h5-18,35H,19H2,1-4H3/q+1.

What are the key properties of [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol?

[2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol has a molecular weight of 609.38 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [2-bromo-5-[2-(4-bromophenyl)-6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1-methylpyridin-1-ium-4-yl]-3-methoxyphenyl]methanol is sourced from PubChem (CID 154594234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).