2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol

C28H33N2O+ — CID 171393638

About 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol

2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol (PubChem CID 171393638) has the molecular formula C28H33N2O+ and a molecular weight of 413.59 g/mol. Its IUPAC name is 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol
• PubChem CID: 171393638
• Molecular Formula: C28H33N2O+
• Molecular Weight: 413.59 g/mol
• Exact Mass: 413.26
• IUPAC Name: 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol
• SMILES: CN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(CCO)c2ccccc21
• InChI: InChI=1S/C28H33N2O/c1-27(2)21-13-9-11-15-23(21)29(4)25(27)17-7-6-8-18-26-28(3,19-20-31)22-14-10-12-16-24(22)30(26)5/h6-18,31H,19-20H2,1-5H3/q+1
• InChIKey: MRQKRGSNPBHRQT-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 26.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.59
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol?

The IUPAC name of 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol (CID 171393638) is 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol.

What is the SMILES notation for 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol?

The canonical SMILES for 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol is CN1/C(=C/C=C/C=C/C2=[N+](C)c3ccccc3C2(C)C)C(C)(CCO)c2ccccc21.

What is the InChIKey of 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol?

The InChIKey is MRQKRGSNPBHRQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2O/c1-27(2)21-13-9-11-15-23(21)29(4)25(27)17-7-6-8-18-26-28(3,19-20-31)22-14-10-12-16-24(22)30(26)5/h6-18,31H,19-20H2,1-5H3/q+1.

What are the key properties of 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol?

2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol has a molecular weight of 413.59 g/mol, XLogP of 5.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E)-1,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-3-yl]ethanol is sourced from PubChem (CID 171393638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).