1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium

C119H127ClN4O6+4 — CID 101332746

About 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium

1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (PubChem CID 101332746) has the molecular formula C119H127ClN4O6+4 and a molecular weight of 1744.80 g/mol. Its IUPAC name is 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

Molecular Properties

• Compound Name: 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
• PubChem CID: 101332746
• Molecular Formula: C119H127ClN4O6+4
• Molecular Weight: 1744.80 g/mol
• Exact Mass: 1742.94
• IUPAC Name: 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
• SMILES: CC(C)(C)c1ccc(C(c2ccccc2)(c2ccc(OCCOCCOCc3ccc(C[n+]4ccc(-c5cc[n+](Cc6cc(CCl)cc(C[n+]7ccc(-c8cc[n+](Cc9ccc(COCCOCCOc%10ccc(C(c%11ccccc%11)(c%11ccc(C(C)(C)C)cc%11)c%11ccc(C(C)(C)C)cc%11)cc%10)cc9)cc8)cc7)c6)cc5)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C119H127ClN4O6/c1-114(2,3)100-31-39-106(40-32-100)118(104-19-15-13-16-20-104,107-41-33-101(34-42-107)115(4,5)6)110-47-51-112(52-48-110)129-77-75-125-71-73-127-87-91-27-23-89(24-28-91)83-121-63-55-96(56-64-121)98-59-67-123(68-60-98)85-94-79-93(82-120)80-95(81-94)86-124-69-61-99(62-70-124)97-57-65-122(66-58-97)84-90-25-29-92(30-26-90)88-128-74-72-126-76-78-130-113-53-49-111(50-54-113)119(105-21-17-14-18-22-105,108-43-35-102(36-44-108)116(7,8)9)109-45-37-103(38-46-109)117(10,11)12/h13-70,79-81H,71-78,82-88H2,1-12H3/q+4
• InChIKey: FCYAURBIFHVCJG-UHFFFAOYSA-N
• XLogP: 24.28
• TPSA: 70.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 37
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1744.80
LogP ≤ 5	24.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The IUPAC name of 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium (CID 101332746) is 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium.

What is the SMILES notation for 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The canonical SMILES for 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is CC(C)(C)c1ccc(C(c2ccccc2)(c2ccc(OCCOCCOCc3ccc(C[n+]4ccc(-c5cc[n+](Cc6cc(CCl)cc(C[n+]7ccc(-c8cc[n+](Cc9ccc(COCCOCCOc%10ccc(C(c%11ccccc%11)(c%11ccc(C(C)(C)C)cc%11)c%11ccc(C(C)(C)C)cc%11)cc%10)cc9)cc8)cc7)c6)cc5)cc4)cc3)cc2)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?

The InChIKey is FCYAURBIFHVCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C119H127ClN4O6/c1-114(2,3)100-31-39-106(40-32-100)118(104-19-15-13-16-20-104,107-41-33-101(34-42-107)115(4,5)6)110-47-51-112(52-48-110)129-77-75-125-71-73-127-87-91-27-23-89(24-28-91)83-121-63-55-96(56-64-121)98-59-67-123(68-60-98)85-94-79-93(82-120)80-95(81-94)86-124-69-61-99(62-70-124)97-57-65-122(66-58-97)84-90-25-29-92(30-26-90)88-128-74-72-126-76-78-130-113-53-49-111(50-54-113)119(105-21-17-14-18-22-105,108-43-35-102(36-44-108)116(7,8)9)109-45-37-103(38-46-109)117(10,11)12/h13-70,79-81H,71-78,82-88H2,1-12H3/q+4.

What are the key properties of 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium?

1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium has a molecular weight of 1744.80 g/mol, XLogP of 24.28, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]-4-[1-[[3-[[4-[1-[[4-[2-[2-[4-[bis(4-tert-butylphenyl)-phenylmethyl]phenoxy]ethoxy]ethoxymethyl]phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]-5-(chloromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium is sourced from PubChem (CID 101332746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).