13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide

C22H40INO — CID 70694115

IUPAC13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide
SMILESCCCC[n+]1cccc(CCCCCCCCCCCCCO)c1.[I-]
InChIInChI=1S/C22H40NO.HI/c1-2-3-18-23-19-15-17-22(21-23)16-13-11-9-7-5-4-6-8-10-12-14-20-24;/h15,17,19,21,24H,2-14,16,18,20H2,1H3;1H/q+1;/p-1
InChIKeyPUBUFQUHONMWPH-UHFFFAOYSA-M
MW461.47 g/mol
LogP2.60
Rot. Bonds16

About 13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide

13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide (PubChem CID 70694115) has the molecular formula C22H40INO and a molecular weight of 461.47 g/mol. Its IUPAC name is 13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide.

Molecular Properties

Compound Name13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide
PubChem CID70694115
Molecular FormulaC22H40INO
Molecular Weight461.47 g/mol
Exact Mass461.22
IUPAC Name13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide
SMILESCCCC[n+]1cccc(CCCCCCCCCCCCCO)c1.[I-]
InChIInChI=1S/C22H40NO.HI/c1-2-3-18-23-19-15-17-22(21-23)16-13-11-9-7-5-4-6-8-10-12-14-20-24;/h15,17,19,21,24H,2-14,16,18,20H2,1H3;1H/q+1;/p-1
InChIKeyPUBUFQUHONMWPH-UHFFFAOYSA-M
XLogP2.60
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide?
The IUPAC name of 13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide (CID 70694115) is 13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide.
What is the SMILES notation for 13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide?
The canonical SMILES for 13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide is CCCC[n+]1cccc(CCCCCCCCCCCCCO)c1.[I-].
What is the InChIKey of 13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide?
The InChIKey is PUBUFQUHONMWPH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40NO.HI/c1-2-3-18-23-19-15-17-22(21-23)16-13-11-9-7-5-4-6-8-10-12-14-20-24;/h15,17,19,21,24H,2-14,16,18,20H2,1H3;1H/q+1;/p-1.
What are the key properties of 13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide?
13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide has a molecular weight of 461.47 g/mol, XLogP of 2.60, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-butylpyridin-1-ium-3-yl)tridecan-1-ol iodide is sourced from PubChem (CID 70694115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).