[4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene

C44H46N6O5+2 — CID 158246996

IUPAC[4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene
SMILESc1cc[n+](Cc2ccc(/N=N/c3ccc(OCCOCCOCCOCCOc4ccc(/N=N/c5ccc(C[n+]6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H46N6O5/c1-3-23-49(24-4-1)35-37-7-11-39(12-8-37)45-47-41-15-19-43(20-16-41)54-33-31-52-29-27-51-28-30-53-32-34-55-44-21-17-42(18-22-44)48-46-40-13-9-38(10-14-40)36-50-25-5-2-6-26-50/h1-26H,27-36H2/q+2/b47-45+,48-46+
InChIKeyZOUWNKJCERILOD-MLGMXDONSA-N
MW738.89 g/mol
LogP8.70
Rot. Bonds22

About [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene

[4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene (PubChem CID 158246996) has the molecular formula C44H46N6O5+2 and a molecular weight of 738.89 g/mol. Its IUPAC name is [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene.

Molecular Properties

Compound Name[4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene
PubChem CID158246996
Molecular FormulaC44H46N6O5+2
Molecular Weight738.89 g/mol
Exact Mass738.35
IUPAC Name[4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene
SMILESc1cc[n+](Cc2ccc(/N=N/c3ccc(OCCOCCOCCOCCOc4ccc(/N=N/c5ccc(C[n+]6ccccc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C44H46N6O5/c1-3-23-49(24-4-1)35-37-7-11-39(12-8-37)45-47-41-15-19-43(20-16-41)54-33-31-52-29-27-51-28-30-53-32-34-55-44-21-17-42(18-22-44)48-46-40-13-9-38(10-14-40)36-50-25-5-2-6-26-50/h1-26H,27-36H2/q+2/b47-45+,48-46+
InChIKeyZOUWNKJCERILOD-MLGMXDONSA-N
XLogP8.70
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene?
The IUPAC name of [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene (CID 158246996) is [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene.
What is the SMILES notation for [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene?
The canonical SMILES for [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene is c1cc[n+](Cc2ccc(/N=N/c3ccc(OCCOCCOCCOCCOc4ccc(/N=N/c5ccc(C[n+]6ccccc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene?
The InChIKey is ZOUWNKJCERILOD-MLGMXDONSA-N. The full InChI is InChI=1S/C44H46N6O5/c1-3-23-49(24-4-1)35-37-7-11-39(12-8-37)45-47-41-15-19-43(20-16-41)54-33-31-52-29-27-51-28-30-53-32-34-55-44-21-17-42(18-22-44)48-46-40-13-9-38(10-14-40)36-50-25-5-2-6-26-50/h1-26H,27-36H2/q+2/b47-45+,48-46+.
What are the key properties of [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene?
[4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene has a molecular weight of 738.89 g/mol, XLogP of 8.70, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-1-ium-1-ylmethyl)phenyl]-[4-[2-[2-[2-[2-[4-[[4-(pyridin-1-ium-1-ylmethyl)phenyl]diazenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]diazene is sourced from PubChem (CID 158246996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).