bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate

C42H50N4O8S — CID 6451709

About bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate

bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate (PubChem CID 6451709) has the molecular formula C42H50N4O8S and a molecular weight of 770.95 g/mol. Its IUPAC name is bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate.

Molecular Properties

• Compound Name: bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate
• PubChem CID: 6451709
• Molecular Formula: C42H50N4O8S
• Molecular Weight: 770.95 g/mol
• Exact Mass: 770.33
• IUPAC Name: bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate
• SMILES: COc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(OC)c1.COc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(OC)c1.O=S(=O)([O-])[O-]
• InChI: InChI=1S/2C21H24N2O2.H2O4S/c2*1-21(2)16-8-6-7-9-18(16)23(3)20(21)12-13-22-17-11-10-15(24-4)14-19(17)25-5;1-5(2,3)4/h2*6-14H,1-5H3;(H2,1,2,3,4)
• InChIKey: QUDUEWXQHQRQAZ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 147.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.95
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate?

The IUPAC name of bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate (CID 6451709) is bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate.

What is the SMILES notation for bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate?

The canonical SMILES for bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate is COc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(OC)c1.COc1ccc(N/C=C/C2=[N+](C)c3ccccc3C2(C)C)c(OC)c1.O=S(=O)([O-])[O-].

What is the InChIKey of bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate?

The InChIKey is QUDUEWXQHQRQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H24N2O2.H2O4S/c2*1-21(2)16-8-6-7-9-18(16)23(3)20(21)12-13-22-17-11-10-15(24-4)14-19(17)25-5;1-5(2,3)4/h2*6-14H,1-5H3;(H2,1,2,3,4).

What are the key properties of bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate?

bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate has a molecular weight of 770.95 g/mol, XLogP of 7.33, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2,4-dimethoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline);sulfate is sourced from PubChem (CID 6451709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).