5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate

C81H108N3O6+3 — CID 102195041

IUPAC5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCCCC[n+]2ccc(-c3cc(-c4cc[n+](CCCCCOC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)cc(-c4cc[n+](CCCCCOC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)c3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C81H108N3O6/c1-76(2,3)67-49-64(50-68(55-67)77(4,5)6)73(85)88-43-25-19-22-34-82-37-28-58(29-38-82)61-46-62(59-30-39-83(40-31-59)35-23-20-26-44-89-74(86)65-51-69(78(7,8)9)56-70(52-65)79(10,11)12)48-63(47-61)60-32-41-84(42-33-60)36-24-21-27-45-90-75(87)66-53-71(80(13,14)15)57-72(54-66)81(16,17)18/h28-33,37-42,46-57H,19-27,34-36,43-45H2,1-18H3/q+3
InChIKeyXTQBWBFRVHBBPE-UHFFFAOYSA-N
MW1219.77 g/mol
LogP18.42
Rot. Bonds24

About 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate

5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate (PubChem CID 102195041) has the molecular formula C81H108N3O6+3 and a molecular weight of 1219.77 g/mol. Its IUPAC name is 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate
PubChem CID102195041
Molecular FormulaC81H108N3O6+3
Molecular Weight1219.77 g/mol
Exact Mass1218.82
IUPAC Name5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OCCCCC[n+]2ccc(-c3cc(-c4cc[n+](CCCCCOC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)cc(-c4cc[n+](CCCCCOC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)c3)cc2)cc(C(C)(C)C)c1
InChIInChI=1S/C81H108N3O6/c1-76(2,3)67-49-64(50-68(55-67)77(4,5)6)73(85)88-43-25-19-22-34-82-37-28-58(29-38-82)61-46-62(59-30-39-83(40-31-59)35-23-20-26-44-89-74(86)65-51-69(78(7,8)9)56-70(52-65)79(10,11)12)48-63(47-61)60-32-41-84(42-33-60)36-24-21-27-45-90-75(87)66-53-71(80(13,14)15)57-72(54-66)81(16,17)18/h28-33,37-42,46-57H,19-27,34-36,43-45H2,1-18H3/q+3
InChIKeyXTQBWBFRVHBBPE-UHFFFAOYSA-N
XLogP18.42
TPSA90.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001219.77
LogP ≤ 518.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate with MolForge

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Related Compounds

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3-Pyridinecarboxylic acid, 2,9-diethyl-2,9-dimethyl-1,10-decanediyl ester
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3-Pyridinecarboxylic acid, 2,9-dimethyl-2,9-dipropyl-1,10-decanediyl ester
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3-Pyridinecarboxylic acid, 2,9-dibutyl-2,9-dimethyl-1,10-decanediyl ester
CID 3069688
3-Pyridinecarboxylic acid, 2,10-diethyl-2,10-dimethyl-1,11-undecanediyl ester
CID 3069689
3-Pyridinecarboxylic acid, 2,11-diethyl-2,11-dimethyl-1,12-dodecanediyl ester
CID 3069690
3-Pyridinecarboxylic acid, 2,11-dimethyl-2,11-dipropyl-1,12-dodecanediyl ester
CID 3069691
3-Pyridinecarboxylic acid, 2,11-dibutyl-2,11-dimethyl-1,12-dodecanediyl ester
CID 3069692
[(1S,4R,5R,9R,10R,12R,13R,14S,17S,18R)-5-methoxycarbonyl-5,9-dimethyl-20-propan-2-yl-17-(pyridine-3-carbonyloxy)-14-pentacyclo[10.6.2.01,10.04,9.013,18]icos-19-enyl] pyridine-3-carboxylate
CID 122190726

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate?
The IUPAC name of 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate (CID 102195041) is 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate.
What is the SMILES notation for 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate?
The canonical SMILES for 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)OCCCCC[n+]2ccc(-c3cc(-c4cc[n+](CCCCCOC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)cc(-c4cc[n+](CCCCCOC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)c3)cc2)cc(C(C)(C)C)c1.
What is the InChIKey of 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate?
The InChIKey is XTQBWBFRVHBBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H108N3O6/c1-76(2,3)67-49-64(50-68(55-67)77(4,5)6)73(85)88-43-25-19-22-34-82-37-28-58(29-38-82)61-46-62(59-30-39-83(40-31-59)35-23-20-26-44-89-74(86)65-51-69(78(7,8)9)56-70(52-65)79(10,11)12)48-63(47-61)60-32-41-84(42-33-60)36-24-21-27-45-90-75(87)66-53-71(80(13,14)15)57-72(54-66)81(16,17)18/h28-33,37-42,46-57H,19-27,34-36,43-45H2,1-18H3/q+3.
What are the key properties of 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate?
5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate has a molecular weight of 1219.77 g/mol, XLogP of 18.42, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3,5-bis[1-[5-(3,5-ditert-butylbenzoyl)oxypentyl]pyridin-1-ium-4-yl]phenyl]pyridin-1-ium-1-yl]pentyl 3,5-ditert-butylbenzoate is sourced from PubChem (CID 102195041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).