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

C19H34INO — CID 70696239

IUPAC13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide
SMILESC[n+]1cccc(CCCCCCCCCCCCCO)c1.[I-]
InChIInChI=1S/C19H34NO.HI/c1-20-16-13-15-19(18-20)14-11-9-7-5-3-2-4-6-8-10-12-17-21;/h13,15-16,18,21H,2-12,14,17H2,1H3;1H/q+1;/p-1
InChIKeySWCALJBLGXOJSH-UHFFFAOYSA-M
MW419.39 g/mol
LogP1.34
Rot. Bonds13

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

13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide (PubChem CID 70696239) has the molecular formula C19H34INO and a molecular weight of 419.39 g/mol. Its IUPAC name is 13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide.

Molecular Properties

Compound Name13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide
PubChem CID70696239
Molecular FormulaC19H34INO
Molecular Weight419.39 g/mol
Exact Mass419.17
IUPAC Name13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide
SMILESC[n+]1cccc(CCCCCCCCCCCCCO)c1.[I-]
InChIInChI=1S/C19H34NO.HI/c1-20-16-13-15-19(18-20)14-11-9-7-5-3-2-4-6-8-10-12-17-21;/h13,15-16,18,21H,2-12,14,17H2,1H3;1H/q+1;/p-1
InChIKeySWCALJBLGXOJSH-UHFFFAOYSA-M
XLogP1.34
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 51.34
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-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide?
The IUPAC name of 13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide (CID 70696239) is 13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide.
What is the SMILES notation for 13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide?
The canonical SMILES for 13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide is C[n+]1cccc(CCCCCCCCCCCCCO)c1.[I-].
What is the InChIKey of 13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide?
The InChIKey is SWCALJBLGXOJSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34NO.HI/c1-20-16-13-15-19(18-20)14-11-9-7-5-3-2-4-6-8-10-12-17-21;/h13,15-16,18,21H,2-12,14,17H2,1H3;1H/q+1;/p-1.
What are the key properties of 13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide?
13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide has a molecular weight of 419.39 g/mol, XLogP of 1.34, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1-methylpyridin-1-ium-3-yl)tridecan-1-ol iodide is sourced from PubChem (CID 70696239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).