1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C24H29N2O6S2+ — CID 90867089

About 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 90867089) has the molecular formula C24H29N2O6S2+ and a molecular weight of 505.64 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

• Compound Name: 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• PubChem CID: 90867089
• Molecular Formula: C24H29N2O6S2+
• Molecular Weight: 505.64 g/mol
• Exact Mass: 505.15
• IUPAC Name: 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
• SMILES: CC[N+]1=C(C=CC/C=N/c2ccccc2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C24H28N2O6S2/c1-3-26-22-14-13-20(34(30,31)32)18-21(22)24(2,15-9-17-33(27,28)29)23(26)12-7-8-16-25-19-10-5-4-6-11-19/h4-7,10-14,16,18H,3,8-9,15,17H2,1-2H3,(H-,27,28,29,30,31,32)/p+1/b12-7?,25-16+
• InChIKey: HGQAFAUGEXXOHT-ZYOHNDSISA-O
• XLogP: 4.33
• TPSA: 124.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.64
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The IUPAC name of 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 90867089) is 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

What is the SMILES notation for 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The canonical SMILES for 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is CC[N+]1=C(C=CC/C=N/c2ccccc2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

The InChIKey is HGQAFAUGEXXOHT-ZYOHNDSISA-O. The full InChI is InChI=1S/C24H28N2O6S2/c1-3-26-22-14-13-20(34(30,31)32)18-21(22)24(2,15-9-17-33(27,28)29)23(26)12-7-8-16-25-19-10-5-4-6-11-19/h4-7,10-14,16,18H,3,8-9,15,17H2,1-2H3,(H-,27,28,29,30,31,32)/p+1/b12-7?,25-16+.

What are the key properties of 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?

1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 505.64 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-methyl-2-(4-phenyliminobut-1-enyl)-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 90867089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).