1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine

C28H45N2+ — CID 59189218

About 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine

1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine (PubChem CID 59189218) has the molecular formula C28H45N2+ and a molecular weight of 409.68 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine
• PubChem CID: 59189218
• Molecular Formula: C28H45N2+
• Molecular Weight: 409.68 g/mol
• Exact Mass: 409.36
• IUPAC Name: 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine
• SMILES: CC(=C(C)C1=[N+](C)CCC1(C)C)C1=C(C)C(=C(C)C(C)=C2N(C)CCC2(C)C)CC1
• InChI: InChI=1S/C28H45N2/c1-18(20(3)25-27(6,7)14-16-29(25)10)23-12-13-24(22(23)5)19(2)21(4)26-28(8,9)15-17-30(26)11/h12-17H2,1-11H3/q+1
• InChIKey: HTSBDFRAHKVDKY-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.68
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine?

The IUPAC name of 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine (CID 59189218) is 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine.

What is the SMILES notation for 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine?

The canonical SMILES for 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine is CC(=C(C)C1=[N+](C)CCC1(C)C)C1=C(C)C(=C(C)C(C)=C2N(C)CCC2(C)C)CC1.

What is the InChIKey of 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine?

The InChIKey is HTSBDFRAHKVDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N2/c1-18(20(3)25-27(6,7)14-16-29(25)10)23-12-13-24(22(23)5)19(2)21(4)26-28(8,9)15-17-30(26)11/h12-17H2,1-11H3/q+1.

What are the key properties of 1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine?

1,3,3-trimethyl-2-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine has a molecular weight of 409.68 g/mol, XLogP of 6.90, 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-[3-[2-methyl-3-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)but-2-en-2-yl]cyclopent-2-en-1-ylidene]butan-2-ylidene]pyrrolidine is sourced from PubChem (CID 59189218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).