trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium

C38H46N2+2 — CID 102382278

About trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium

trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium (PubChem CID 102382278) has the molecular formula C38H46N2+2 and a molecular weight of 530.80 g/mol. Its IUPAC name is trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium
• PubChem CID: 102382278
• Molecular Formula: C38H46N2+2
• Molecular Weight: 530.80 g/mol
• Exact Mass: 530.37
• IUPAC Name: trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium
• SMILES: CCCCCCC#Cc1ccc(C#Cc2ccc(C#Cc3cc(C[N+](C)(C)C)cc(C[N+](C)(C)C)c3)cc2)cc1
• InChI: InChI=1S/C38H46N2/c1-8-9-10-11-12-13-14-32-15-17-33(18-16-32)19-20-34-21-23-35(24-22-34)25-26-36-27-37(30-39(2,3)4)29-38(28-36)31-40(5,6)7/h15-18,21-24,27-29H,8-12,30-31H2,1-7H3/q+2
• InChIKey: MNLLRMWLNDMMKL-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.80
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium?

The IUPAC name of trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium (CID 102382278) is trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium.

What is the SMILES notation for trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium?

The canonical SMILES for trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium is CCCCCCC#Cc1ccc(C#Cc2ccc(C#Cc3cc(C[N+](C)(C)C)cc(C[N+](C)(C)C)c3)cc2)cc1.

What is the InChIKey of trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium?

The InChIKey is MNLLRMWLNDMMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2/c1-8-9-10-11-12-13-14-32-15-17-33(18-16-32)19-20-34-21-23-35(24-22-34)25-26-36-27-37(30-39(2,3)4)29-38(28-36)31-40(5,6)7/h15-18,21-24,27-29H,8-12,30-31H2,1-7H3/q+2.

What are the key properties of trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium?

trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium has a molecular weight of 530.80 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[[3-[2-[4-[2-(4-oct-1-ynylphenyl)ethynyl]phenyl]ethynyl]-5-[(trimethylazaniumyl)methyl]phenyl]methyl]azanium is sourced from PubChem (CID 102382278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).