4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium

C64H54Br4N4+4 — CID 162779030

IUPAC4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium
SMILESBrCc1ccc(C[n+]2ccc(-c3cc(-c4cc[n+](Cc5ccc(CBr)cc5)cc4)cc(-c4cc(-c5cc[n+](Cc6ccc(CBr)cc6)cc5)cc(-c5cc[n+](Cc6ccc(CBr)cc6)cc5)c4)c3)cc2)cc1
InChIInChI=1S/C64H54Br4N4/c65-39-47-1-9-51(10-2-47)43-69-25-17-55(18-26-69)59-33-60(56-19-27-70(28-20-56)44-52-11-3-48(40-66)4-12-52)36-63(35-59)64-37-61(57-21-29-71(30-22-57)45-53-13-5-49(41-67)6-14-53)34-62(38-64)58-23-31-72(32-24-58)46-54-15-7-50(42-68)8-16-54/h1-38H,39-46H2/q+4
InChIKeyCHUQDGVCUALGHX-UHFFFAOYSA-N
MW1198.78 g/mol
LogP14.94
Rot. Bonds17

About 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium

4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium (PubChem CID 162779030) has the molecular formula C64H54Br4N4+4 and a molecular weight of 1198.78 g/mol. Its IUPAC name is 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium.

Molecular Properties

Compound Name4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium
PubChem CID162779030
Molecular FormulaC64H54Br4N4+4
Molecular Weight1198.78 g/mol
Exact Mass1194.11
IUPAC Name4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium
SMILESBrCc1ccc(C[n+]2ccc(-c3cc(-c4cc[n+](Cc5ccc(CBr)cc5)cc4)cc(-c4cc(-c5cc[n+](Cc6ccc(CBr)cc6)cc5)cc(-c5cc[n+](Cc6ccc(CBr)cc6)cc5)c4)c3)cc2)cc1
InChIInChI=1S/C64H54Br4N4/c65-39-47-1-9-51(10-2-47)43-69-25-17-55(18-26-69)59-33-60(56-19-27-70(28-20-56)44-52-11-3-48(40-66)4-12-52)36-63(35-59)64-37-61(57-21-29-71(30-22-57)45-53-13-5-49(41-67)6-14-53)34-62(38-64)58-23-31-72(32-24-58)46-54-15-7-50(42-68)8-16-54/h1-38H,39-46H2/q+4
InChIKeyCHUQDGVCUALGHX-UHFFFAOYSA-N
XLogP14.94
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001198.78
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium?
The IUPAC name of 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium (CID 162779030) is 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium.
What is the SMILES notation for 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium?
The canonical SMILES for 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium is BrCc1ccc(C[n+]2ccc(-c3cc(-c4cc[n+](Cc5ccc(CBr)cc5)cc4)cc(-c4cc(-c5cc[n+](Cc6ccc(CBr)cc6)cc5)cc(-c5cc[n+](Cc6ccc(CBr)cc6)cc5)c4)c3)cc2)cc1.
What is the InChIKey of 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium?
The InChIKey is CHUQDGVCUALGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54Br4N4/c65-39-47-1-9-51(10-2-47)43-69-25-17-55(18-26-69)59-33-60(56-19-27-70(28-20-56)44-52-11-3-48(40-66)4-12-52)36-63(35-59)64-37-61(57-21-29-71(30-22-57)45-53-13-5-49(41-67)6-14-53)34-62(38-64)58-23-31-72(32-24-58)46-54-15-7-50(42-68)8-16-54/h1-38H,39-46H2/q+4.
What are the key properties of 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium?
4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium has a molecular weight of 1198.78 g/mol, XLogP of 14.94, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3,5-bis[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-5-[1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium-4-yl]phenyl]-1-[[4-(bromomethyl)phenyl]methyl]pyridin-1-ium is sourced from PubChem (CID 162779030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).