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

C36H61IN2O — CID 10842120

IUPAC13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide
SMILESOCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2cccnc2)c1.[I-]
InChIInChI=1S/C36H61N2O.HI/c39-32-22-18-14-10-6-2-4-8-12-16-20-26-36-28-24-31-38(34-36)30-21-17-13-9-5-1-3-7-11-15-19-25-35-27-23-29-37-33-35;/h23-24,27-29,31,33-34,39H,1-22,25-26,30,32H2;1H/q+1;/p-1
InChIKeyZNXAXDWANJVITN-UHFFFAOYSA-M
MW664.80 g/mol
LogP6.73
Rot. Bonds27

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

13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide (PubChem CID 10842120) has the molecular formula C36H61IN2O and a molecular weight of 664.80 g/mol. Its IUPAC name is 13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide.

Molecular Properties

Compound Name13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide
PubChem CID10842120
Molecular FormulaC36H61IN2O
Molecular Weight664.80 g/mol
Exact Mass664.38
IUPAC Name13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide
SMILESOCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2cccnc2)c1.[I-]
InChIInChI=1S/C36H61N2O.HI/c39-32-22-18-14-10-6-2-4-8-12-16-20-26-36-28-24-31-38(34-36)30-21-17-13-9-5-1-3-7-11-15-19-25-35-27-23-29-37-33-35;/h23-24,27-29,31,33-34,39H,1-22,25-26,30,32H2;1H/q+1;/p-1
InChIKeyZNXAXDWANJVITN-UHFFFAOYSA-M
XLogP6.73
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.80
LogP ≤ 56.73
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-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide?
The IUPAC name of 13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide (CID 10842120) is 13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide.
What is the SMILES notation for 13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide?
The canonical SMILES for 13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide is OCCCCCCCCCCCCCc1ccc[n+](CCCCCCCCCCCCCc2cccnc2)c1.[I-].
What is the InChIKey of 13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide?
The InChIKey is ZNXAXDWANJVITN-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H61N2O.HI/c39-32-22-18-14-10-6-2-4-8-12-16-20-26-36-28-24-31-38(34-36)30-21-17-13-9-5-1-3-7-11-15-19-25-35-27-23-29-37-33-35;/h23-24,27-29,31,33-34,39H,1-22,25-26,30,32H2;1H/q+1;/p-1.
What are the key properties of 13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide?
13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide has a molecular weight of 664.80 g/mol, XLogP of 6.73, 27 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[1-(13-pyridin-3-yltridecyl)pyridin-1-ium-3-yl]tridecan-1-ol iodide is sourced from PubChem (CID 10842120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).