(2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid

C39H47N2O5S+ — CID 168782225

About (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid

(2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid (PubChem CID 168782225) has the molecular formula C39H47N2O5S+ and a molecular weight of 655.88 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
• PubChem CID: 168782225
• Molecular Formula: C39H47N2O5S+
• Molecular Weight: 655.88 g/mol
• Exact Mass: 655.32
• IUPAC Name: (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
• SMILES: CC(=O)CCCCCN1/C(=C/C=C/C2=[N+](CCCc3ccc(O)cc3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C39H46N2O5S/c1-28(42)13-7-6-10-25-40-35-24-23-31(47(44,45)46)27-33(35)39(4,5)37(40)18-11-17-36-38(2,3)32-15-8-9-16-34(32)41(36)26-12-14-29-19-21-30(43)22-20-29/h8-9,11,15-24,27H,6-7,10,12-14,25-26H2,1-5H3,(H-,43,44,45,46)/p+1
• InChIKey: WWAXNUVQJRPXAF-UHFFFAOYSA-O
• XLogP: 8.04
• TPSA: 97.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.88
LogP ≤ 5	8.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid (CID 168782225) is (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid is CC(=O)CCCCCN1/C(=C/C=C/C2=[N+](CCCc3ccc(O)cc3)c3ccccc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid?

The InChIKey is WWAXNUVQJRPXAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H46N2O5S/c1-28(42)13-7-6-10-25-40-35-24-23-31(47(44,45)46)27-33(35)39(4,5)37(40)18-11-17-36-38(2,3)32-15-8-9-16-34(32)41(36)26-12-14-29-19-21-30(43)22-20-29/h8-9,11,15-24,27H,6-7,10,12-14,25-26H2,1-5H3,(H-,43,44,45,46)/p+1.

What are the key properties of (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid?

(2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid has a molecular weight of 655.88 g/mol, XLogP of 8.04, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-[3-(4-hydroxyphenyl)propyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid is sourced from PubChem (CID 168782225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).