1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium

C126H210N12O6+6 — CID 102165464

About 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium

1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium (PubChem CID 102165464) has the molecular formula C126H210N12O6+6 and a molecular weight of 1989.14 g/mol. Its IUPAC name is 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium.

Molecular Properties

• Compound Name: 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium
• PubChem CID: 102165464
• Molecular Formula: C126H210N12O6+6
• Molecular Weight: 1989.14 g/mol
• Exact Mass: 1987.65
• IUPAC Name: 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium
• SMILES: C[n+]1ccn(CCCCCCCCCCCCCCOc2cc3c4cc(OCCCCCCCCCCCCCCn5cc[n+](C)c5)c(OCCCCCCCCCCCCCCn5cc[n+](C)c5)cc4c4cc(OCCCCCCCCCCCCCCn5cc[n+](C)c5)c(OCCCCCCCCCCCCCCn5cc[n+](C)c5)cc4c3cc2OCCCCCCCCCCCCCCn2cc[n+](C)c2)c1
• InChI: InChI=1S/C126H210N12O6/c1-127-85-91-133(109-127)79-67-55-43-31-19-7-13-25-37-49-61-73-97-139-121-103-115-116(104-122(121)140-98-74-62-50-38-26-14-8-20-32-44-56-68-80-134-92-86-128(2)110-134)118-106-124(142-100-76-64-52-40-28-16-10-22-34-46-58-70-82-136-94-88-130(4)112-136)126(144-102-78-66-54-42-30-18-12-24-36-48-60-72-84-138-96-90-132(6)114-138)108-120(118)119-107-125(143-101-77-65-53-41-29-17-11-23-35-47-59-71-83-137-95-89-131(5)113-137)123(105-117(115)119)141-99-75-63-51-39-27-15-9-21-33-45-57-69-81-135-93-87-129(3)111-135/h85-96,103-114H,7-84,97-102H2,1-6H3/q+6
• InChIKey: PJIMQCXRPGITBZ-UHFFFAOYSA-N
• XLogP: 31.46
• TPSA: 108.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 96
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.14
LogP ≤ 5	31.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium?

The IUPAC name of 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium (CID 102165464) is 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium.

What is the SMILES notation for 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium?

The canonical SMILES for 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium is C[n+]1ccn(CCCCCCCCCCCCCCOc2cc3c4cc(OCCCCCCCCCCCCCCn5cc[n+](C)c5)c(OCCCCCCCCCCCCCCn5cc[n+](C)c5)cc4c4cc(OCCCCCCCCCCCCCCn5cc[n+](C)c5)c(OCCCCCCCCCCCCCCn5cc[n+](C)c5)cc4c3cc2OCCCCCCCCCCCCCCn2cc[n+](C)c2)c1.

What is the InChIKey of 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium?

The InChIKey is PJIMQCXRPGITBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H210N12O6/c1-127-85-91-133(109-127)79-67-55-43-31-19-7-13-25-37-49-61-73-97-139-121-103-115-116(104-122(121)140-98-74-62-50-38-26-14-8-20-32-44-56-68-80-134-92-86-128(2)110-134)118-106-124(142-100-76-64-52-40-28-16-10-22-34-46-58-70-82-136-94-88-130(4)112-136)126(144-102-78-66-54-42-30-18-12-24-36-48-60-72-84-138-96-90-132(6)114-138)108-120(118)119-107-125(143-101-77-65-53-41-29-17-11-23-35-47-59-71-83-137-95-89-131(5)113-137)123(105-117(115)119)141-99-75-63-51-39-27-15-9-21-33-45-57-69-81-135-93-87-129(3)111-135/h85-96,103-114H,7-84,97-102H2,1-6H3/q+6.

What are the key properties of 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium?

1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium has a molecular weight of 1989.14 g/mol, XLogP of 31.46, 96 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-[14-[3,6,7,10,11-pentakis[14-(3-methylimidazol-3-ium-1-yl)tetradecoxy]triphenylen-2-yl]oxytetradecyl]imidazol-1-ium is sourced from PubChem (CID 102165464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).