1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole

C27H33N2+ — CID 59039935

About 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole

1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole (PubChem CID 59039935) has the molecular formula C27H33N2+ and a molecular weight of 385.58 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole
• PubChem CID: 59039935
• Molecular Formula: C27H33N2+
• Molecular Weight: 385.58 g/mol
• Exact Mass: 385.26
• IUPAC Name: 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole
• SMILES: CN1C(=CC=CC=CC2=[N+](C)C3C=CC=CC3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C27H33N2/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6/h7-20,22H,1-6H3/q+1
• InChIKey: BEUCHQMRRQDAEA-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.58
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole?

The IUPAC name of 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole (CID 59039935) is 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole.

What is the SMILES notation for 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole?

The canonical SMILES for 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole is CN1C(=CC=CC=CC2=[N+](C)C3C=CC=CC3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole?

The InChIKey is BEUCHQMRRQDAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N2/c1-26(2)20-14-10-12-16-22(20)28(5)24(26)18-8-7-9-19-25-27(3,4)21-15-11-13-17-23(21)29(25)6/h7-20,22H,1-6H3/q+1.

What are the key properties of 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole?

1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole has a molecular weight of 385.58 g/mol, XLogP of 5.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[5-(1,3,3-trimethyl-3a,7a-dihydroindol-1-ium-2-yl)penta-2,4-dienylidene]indole is sourced from PubChem (CID 59039935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).