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]cyclohex-2-en-1-ylidene]butan-2-ylidene]pyrrolidine

C29H47N2+ — CID 59189269

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]cyclohex-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]cyclohex-2-en-1-ylidene]butan-2-ylidene]pyrrolidine (PubChem CID 59189269) has the molecular formula C29H47N2+ and a molecular weight of 423.71 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]cyclohex-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]cyclohex-2-en-1-ylidene]butan-2-ylidene]pyrrolidine
• PubChem CID: 59189269
• Molecular Formula: C29H47N2+
• Molecular Weight: 423.71 g/mol
• Exact Mass: 423.37
• 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]cyclohex-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)CCC1
• InChI: InChI=1S/C29H47N2/c1-19(21(3)26-28(6,7)15-17-30(26)10)24-13-12-14-25(23(24)5)20(2)22(4)27-29(8,9)16-18-31(27)11/h12-18H2,1-11H3/q+1
• InChIKey: QLBWDCCBOORGEA-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.71
LogP ≤ 5	7.29
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]cyclohex-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]cyclohex-2-en-1-ylidene]butan-2-ylidene]pyrrolidine (CID 59189269) 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]cyclohex-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]cyclohex-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]cyclohex-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)CCC1.

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]cyclohex-2-en-1-ylidene]butan-2-ylidene]pyrrolidine?

The InChIKey is QLBWDCCBOORGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N2/c1-19(21(3)26-28(6,7)15-17-30(26)10)24-13-12-14-25(23(24)5)20(2)22(4)27-29(8,9)16-18-31(27)11/h12-18H2,1-11H3/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]cyclohex-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]cyclohex-2-en-1-ylidene]butan-2-ylidene]pyrrolidine has a molecular weight of 423.71 g/mol, XLogP of 7.29, 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]cyclohex-2-en-1-ylidene]butan-2-ylidene]pyrrolidine is sourced from PubChem (CID 59189269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).