1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole

C24H35N2+ — CID 59890758

About 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole

1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole (PubChem CID 59890758) has the molecular formula C24H35N2+ and a molecular weight of 351.56 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole
• PubChem CID: 59890758
• Molecular Formula: C24H35N2+
• Molecular Weight: 351.56 g/mol
• Exact Mass: 351.28
• IUPAC Name: 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole
• SMILES: CC(=CC=C1N(C)C=CC1(C)C)C(C)=C(C)C=CC1=[N+](C)C=CC1(C)C
• InChI: InChI=1S/C24H35N2/c1-18(10-12-21-23(4,5)14-16-25(21)8)20(3)19(2)11-13-22-24(6,7)15-17-26(22)9/h10-17H,1-9H3/q+1
• InChIKey: UMCZPQLKIMFBIV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	351.56
LogP ≤ 5	5.83
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-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole?

The IUPAC name of 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole (CID 59890758) is 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole.

What is the SMILES notation for 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole?

The canonical SMILES for 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole is CC(=CC=C1N(C)C=CC1(C)C)C(C)=C(C)C=CC1=[N+](C)C=CC1(C)C.

What is the InChIKey of 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole?

The InChIKey is UMCZPQLKIMFBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N2/c1-18(10-12-21-23(4,5)14-16-25(21)8)20(3)19(2)11-13-22-24(6,7)15-17-26(22)9/h10-17H,1-9H3/q+1.

What are the key properties of 1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole?

1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole has a molecular weight of 351.56 g/mol, XLogP of 5.83, 4 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-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole is sourced from PubChem (CID 59890758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).