2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide

C38H43Br2N3O2 — CID 170313183

About 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide

2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide (PubChem CID 170313183) has the molecular formula C38H43Br2N3O2 and a molecular weight of 733.59 g/mol. Its IUPAC name is 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide.

Molecular Properties

• Compound Name: 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide
• PubChem CID: 170313183
• Molecular Formula: C38H43Br2N3O2
• Molecular Weight: 733.59 g/mol
• Exact Mass: 731.17
• IUPAC Name: 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide
• SMILES: Cc1cccc(N(c2cccc(C)c2)c2ccc3cc(/C=C/c4cc[n+](CC(O)C[N+](C)(C)CCO)cc4)ccc3c2)c1.[Br-].[Br-]
• InChI: InChI=1S/C38H43N3O2.2BrH/c1-29-7-5-9-35(23-29)40(36-10-6-8-30(2)24-36)37-16-15-33-25-32(13-14-34(33)26-37)12-11-31-17-19-39(20-18-31)27-38(43)28-41(3,4)21-22-42;;/h5-20,23-26,38,42-43H,21-22,27-28H2,1-4H3;2*1H/q+2;;/p-2
• InChIKey: WDYCBLSAGJYEBV-UHFFFAOYSA-L
• XLogP: 0.82
• TPSA: 47.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	733.59
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide?

The IUPAC name of 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide (CID 170313183) is 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide.

What is the SMILES notation for 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide?

The canonical SMILES for 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide is Cc1cccc(N(c2cccc(C)c2)c2ccc3cc(/C=C/c4cc[n+](CC(O)C[N+](C)(C)CCO)cc4)ccc3c2)c1.[Br-].[Br-].

What is the InChIKey of 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide?

The InChIKey is WDYCBLSAGJYEBV-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H43N3O2.2BrH/c1-29-7-5-9-35(23-29)40(36-10-6-8-30(2)24-36)37-16-15-33-25-32(13-14-34(33)26-37)12-11-31-17-19-39(20-18-31)27-38(43)28-41(3,4)21-22-42;;/h5-20,23-26,38,42-43H,21-22,27-28H2,1-4H3;2*1H/q+2;;/p-2.

What are the key properties of 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide?

2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide has a molecular weight of 733.59 g/mol, XLogP of 0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyethyl-[2-hydroxy-3-[4-[(E)-2-[6-(3-methyl-N-(3-methylphenyl)anilino)naphthalen-2-yl]ethenyl]pyridin-1-ium-1-yl]propyl]-dimethylazanium dibromide is sourced from PubChem (CID 170313183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).