trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium

C42H74N4O2+2 — CID 100928336

About trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium

trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium (PubChem CID 100928336) has the molecular formula C42H74N4O2+2 and a molecular weight of 667.08 g/mol. Its IUPAC name is trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium.

Molecular Properties

• Compound Name: trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
• PubChem CID: 100928336
• Molecular Formula: C42H74N4O2+2
• Molecular Weight: 667.08 g/mol
• Exact Mass: 666.58
• IUPAC Name: trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium
• SMILES: C[N+](C)(C)CCCCCCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCCCCCC[N+](C)(C)C)cc2)cc1
• InChI: InChI=1S/C42H74N4O2/c1-45(2,3)35-23-19-15-11-7-9-13-17-21-25-37-47-41-31-27-39(28-32-41)43-44-40-29-33-42(34-30-40)48-38-26-22-18-14-10-8-12-16-20-24-36-46(4,5)6/h27-34H,7-26,35-38H2,1-6H3/q+2/b44-43+
• InChIKey: URENNDBCPQUVBX-VGFSZAGXSA-N
• XLogP: 12.07
• TPSA: 43.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.08
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium?

The IUPAC name of trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium (CID 100928336) is trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium.

What is the SMILES notation for trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium?

The canonical SMILES for trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium is C[N+](C)(C)CCCCCCCCCCCCOc1ccc(/N=N/c2ccc(OCCCCCCCCCCCC[N+](C)(C)C)cc2)cc1.

What is the InChIKey of trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium?

The InChIKey is URENNDBCPQUVBX-VGFSZAGXSA-N. The full InChI is InChI=1S/C42H74N4O2/c1-45(2,3)35-23-19-15-11-7-9-13-17-21-25-37-47-41-31-27-39(28-32-41)43-44-40-29-33-42(34-30-40)48-38-26-22-18-14-10-8-12-16-20-24-36-46(4,5)6/h27-34H,7-26,35-38H2,1-6H3/q+2/b44-43+.

What are the key properties of trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium?

trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium has a molecular weight of 667.08 g/mol, XLogP of 12.07, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[12-[4-[[4-[12-(trimethylazaniumyl)dodecoxy]phenyl]diazenyl]phenoxy]dodecyl]azanium is sourced from PubChem (CID 100928336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).