3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide

C26H39I2NO — CID 10770350

IUPAC3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide
SMILESCOc1ccc(C[n+]2cccc(CCCCCCCCCCCCCI)c2)cc1.[I-]
InChIInChI=1S/C26H39INO.HI/c1-29-26-18-16-25(17-19-26)23-28-21-13-15-24(22-28)14-11-9-7-5-3-2-4-6-8-10-12-20-27;/h13,15-19,21-22H,2-12,14,20,23H2,1H3;1H/q+1;/p-1
InChIKeyTYNCREWENOYPPM-UHFFFAOYSA-M
MW635.41 g/mol
LogP4.30
Rot. Bonds16

About 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide

3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide (PubChem CID 10770350) has the molecular formula C26H39I2NO and a molecular weight of 635.41 g/mol. Its IUPAC name is 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide.

Molecular Properties

Compound Name3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide
PubChem CID10770350
Molecular FormulaC26H39I2NO
Molecular Weight635.41 g/mol
Exact Mass635.11
IUPAC Name3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide
SMILESCOc1ccc(C[n+]2cccc(CCCCCCCCCCCCCI)c2)cc1.[I-]
InChIInChI=1S/C26H39INO.HI/c1-29-26-18-16-25(17-19-26)23-28-21-13-15-24(22-28)14-11-9-7-5-3-2-4-6-8-10-12-20-27;/h13,15-19,21-22H,2-12,14,20,23H2,1H3;1H/q+1;/p-1
InChIKeyTYNCREWENOYPPM-UHFFFAOYSA-M
XLogP4.30
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide?
The IUPAC name of 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide (CID 10770350) is 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide.
What is the SMILES notation for 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide?
The canonical SMILES for 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide is COc1ccc(C[n+]2cccc(CCCCCCCCCCCCCI)c2)cc1.[I-].
What is the InChIKey of 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide?
The InChIKey is TYNCREWENOYPPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H39INO.HI/c1-29-26-18-16-25(17-19-26)23-28-21-13-15-24(22-28)14-11-9-7-5-3-2-4-6-8-10-12-20-27;/h13,15-19,21-22H,2-12,14,20,23H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide?
3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide has a molecular weight of 635.41 g/mol, XLogP of 4.30, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-iodotridecyl)-1-[(4-methoxyphenyl)methyl]pyridin-1-ium iodide is sourced from PubChem (CID 10770350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).