1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium

C24H37N2+ — CID 160921642

About 1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium

1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium (PubChem CID 160921642) has the molecular formula C24H37N2+ and a molecular weight of 353.57 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium
• PubChem CID: 160921642
• Molecular Formula: C24H37N2+
• Molecular Weight: 353.57 g/mol
• Exact Mass: 353.30
• IUPAC Name: 1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium
• SMILES: CC(=CCC1N(C)C=CC1(C)C)/C(C)=C(/C)C=CC1=[N+](C)C=CC1(C)C
• InChI: InChI=1S/C24H37N2/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/h10-12,14-17,22H,13H2,1-9H3/q+1/b12-10?,19-11?,20-18-
• InChIKey: ASBGZJIWYUWYIS-MVSTXLATSA-N
• XLogP: 5.71
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.57
LogP ≤ 5	5.71
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-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium?

The IUPAC name of 1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium (CID 160921642) is 1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium.

What is the SMILES notation for 1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium?

The canonical SMILES for 1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium is CC(=CCC1N(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-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium?

The InChIKey is ASBGZJIWYUWYIS-MVSTXLATSA-N. The full InChI is InChI=1S/C24H37N2/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/h10-12,14-17,22H,13H2,1-9H3/q+1/b12-10?,19-11?,20-18-.

What are the key properties of 1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium?

1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium has a molecular weight of 353.57 g/mol, XLogP of 5.71, 5 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-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium is sourced from PubChem (CID 160921642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).