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

C54H91I2N3O — CID 70687884

IUPAC13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide
SMILESOCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCc3cccnc3)c2)c1.[I-].[I-]
InChIInChI=1S/C54H91N3O.2HI/c58-48-33-27-21-15-9-3-6-12-18-24-30-39-54-42-36-47-57(51-54)45-32-26-20-14-8-2-5-11-17-23-29-38-53-41-35-46-56(50-53)44-31-25-19-13-7-1-4-10-16-22-28-37-52-40-34-43-55-49-52;;/h34-36,40-43,46-47,49-51,58H,1-33,37-39,44-45,48H2;2*1H/q+2;;/p-2
InChIKeyBAOXDMBLBZOCNX-UHFFFAOYSA-L
MW1052.15 g/mol
LogP8.56
Rot. Bonds41

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

13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide (PubChem CID 70687884) has the molecular formula C54H91I2N3O and a molecular weight of 1052.15 g/mol. Its IUPAC name is 13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide.

Molecular Properties

Compound Name13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide
PubChem CID70687884
Molecular FormulaC54H91I2N3O
Molecular Weight1052.15 g/mol
Exact Mass1051.53
IUPAC Name13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide
SMILESOCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCc3cccnc3)c2)c1.[I-].[I-]
InChIInChI=1S/C54H91N3O.2HI/c58-48-33-27-21-15-9-3-6-12-18-24-30-39-54-42-36-47-57(51-54)45-32-26-20-14-8-2-5-11-17-23-29-38-53-41-35-46-56(50-53)44-31-25-19-13-7-1-4-10-16-22-28-37-52-40-34-43-55-49-52;;/h34-36,40-43,46-47,49-51,58H,1-33,37-39,44-45,48H2;2*1H/q+2;;/p-2
InChIKeyBAOXDMBLBZOCNX-UHFFFAOYSA-L
XLogP8.56
TPSA40.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds41
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001052.15
LogP ≤ 58.56
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'}

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Frequently Asked Questions

What is the IUPAC name of 13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide?
The IUPAC name of 13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide (CID 70687884) is 13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide.
What is the SMILES notation for 13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide?
The canonical SMILES for 13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide is OCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2ccc[n+](CCCCCCCCCCCCCc3cccnc3)c2)c1.[I-].[I-].
What is the InChIKey of 13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide?
The InChIKey is BAOXDMBLBZOCNX-UHFFFAOYSA-L. The full InChI is InChI=1S/C54H91N3O.2HI/c58-48-33-27-21-15-9-3-6-12-18-24-30-39-54-42-36-47-57(51-54)45-32-26-20-14-8-2-5-11-17-23-29-38-53-41-35-46-56(50-53)44-31-25-19-13-7-1-4-10-16-22-28-37-52-40-34-43-55-49-52;;/h34-36,40-43,46-47,49-51,58H,1-33,37-39,44-45,48H2;2*1H/q+2;;/p-2.
What are the key properties of 13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide?
13-[1-[13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide has a molecular weight of 1052.15 g/mol, XLogP of 8.56, 41 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-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecyl]pyridin-1-ium-3-yl]tridecan-1-ol diiodide is sourced from PubChem (CID 70687884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).