3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline

C47H59N2+ — CID 123929728

About 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline

3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline (PubChem CID 123929728) has the molecular formula C47H59N2+ and a molecular weight of 652.00 g/mol. Its IUPAC name is 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline.

Molecular Properties

• Compound Name: 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline
• PubChem CID: 123929728
• Molecular Formula: C47H59N2+
• Molecular Weight: 652.00 g/mol
• Exact Mass: 651.47
• IUPAC Name: 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline
• SMILES: CCC1C([n+]2ccccc2-c2ccccc2C)=CC1(CC)c1cc2c(cc1-c1cc3c(cn1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C47H59N2/c1-12-34-42(49-25-17-16-20-41(49)32-19-15-14-18-31(32)3)29-47(34,13-2)35-27-37-36(43(4,5)21-22-44(37,6)7)26-33(35)40-28-38-39(30-48-40)46(10,11)24-23-45(38,8)9/h14-20,25-30,34H,12-13,21-24H2,1-11H3/q+1
• InChIKey: DDKZKQYSVCQQPA-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 16.77 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.00
LogP ≤ 5	11.94
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 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline?

The IUPAC name of 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline (CID 123929728) is 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline.

What is the SMILES notation for 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline?

The canonical SMILES for 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline is CCC1C([n+]2ccccc2-c2ccccc2C)=CC1(CC)c1cc2c(cc1-c1cc3c(cn1)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline?

The InChIKey is DDKZKQYSVCQQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H59N2/c1-12-34-42(49-25-17-16-20-41(49)32-19-15-14-18-31(32)3)29-47(34,13-2)35-27-37-36(43(4,5)21-22-44(37,6)7)26-33(35)40-28-38-39(30-48-40)46(10,11)24-23-45(38,8)9/h14-20,25-30,34H,12-13,21-24H2,1-11H3/q+1.

What are the key properties of 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline?

3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline has a molecular weight of 652.00 g/mol, XLogP of 11.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1,4-diethyl-3-[2-(2-methylphenyl)pyridin-1-ium-1-yl]cyclobut-2-en-1-yl]-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl]-5,5,8,8-tetramethyl-6,7-dihydroisoquinoline is sourced from PubChem (CID 123929728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).