13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide

C72H121I3N4O — CID 70696237

IUPAC13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide
SMILESOCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCc3ccc[n+](CCCCCCCCCCCCCc4cccnc4)c3)c2)c1.[I-].[I-].[I-]
InChIInChI=1S/C72H121N4O.3HI/c77-64-44-36-28-20-12-4-8-16-24-32-40-52-72-56-48-63-76(68-72)60-43-35-27-19-11-3-7-15-23-31-39-51-71-55-47-62-75(67-71)59-42-34-26-18-10-2-6-14-22-30-38-50-70-54-46-61-74(66-70)58-41-33-25-17-9-1-5-13-21-29-37-49-69-53-45-57-73-65-69;;;/h45-48,53-57,61-63,65-68,77H,1-44,49-52,58-60,64H2;3*1H/q+3;;;/p-3
InChIKeyPRNJKMNWXLPFCR-UHFFFAOYSA-K
MW1439.50 g/mol
LogP10.38
Rot. Bonds55

About 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide

13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide (PubChem CID 70696237) has the molecular formula C72H121I3N4O and a molecular weight of 1439.50 g/mol. Its IUPAC name is 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide.

Molecular Properties

Compound Name13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide
PubChem CID70696237
Molecular FormulaC72H121I3N4O
Molecular Weight1439.50 g/mol
Exact Mass1438.67
IUPAC Name13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide
SMILESOCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCc3ccc[n+](CCCCCCCCCCCCCc4cccnc4)c3)c2)c1.[I-].[I-].[I-]
InChIInChI=1S/C72H121N4O.3HI/c77-64-44-36-28-20-12-4-8-16-24-32-40-52-72-56-48-63-76(68-72)60-43-35-27-19-11-3-7-15-23-31-39-51-71-55-47-62-75(67-71)59-42-34-26-18-10-2-6-14-22-30-38-50-70-54-46-61-74(66-70)58-41-33-25-17-9-1-5-13-21-29-37-49-69-53-45-57-73-65-69;;;/h45-48,53-57,61-63,65-68,77H,1-44,49-52,58-60,64H2;3*1H/q+3;;;/p-3
InChIKeyPRNJKMNWXLPFCR-UHFFFAOYSA-K
XLogP10.38
TPSA44.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds55
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001439.50
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide?
The IUPAC name of 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide (CID 70696237) is 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide.
What is the SMILES notation for 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide?
The canonical SMILES for 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide is OCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCc3ccc[n+](CCCCCCCCCCCCCc4cccnc4)c3)c2)c1.[I-].[I-].[I-].
What is the InChIKey of 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide?
The InChIKey is PRNJKMNWXLPFCR-UHFFFAOYSA-K. The full InChI is InChI=1S/C72H121N4O.3HI/c77-64-44-36-28-20-12-4-8-16-24-32-40-52-72-56-48-63-76(68-72)60-43-35-27-19-11-3-7-15-23-31-39-51-71-55-47-62-75(67-71)59-42-34-26-18-10-2-6-14-22-30-38-50-70-54-46-61-74(66-70)58-41-33-25-17-9-1-5-13-21-29-37-49-69-53-45-57-73-65-69;;;/h45-48,53-57,61-63,65-68,77H,1-44,49-52,58-60,64H2;3*1H/q+3;;;/p-3.
What are the key properties of 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide?
13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide has a molecular weight of 1439.50 g/mol, XLogP of 10.38, 55 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[1-[13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol triiodide is sourced from PubChem (CID 70696237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).