3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide

C10H16INO — CID 90668998

IUPAC3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide
SMILESCc1ccc[n+](C)c1CCCO.[I-]
InChIInChI=1S/C10H16NO.HI/c1-9-5-3-7-11(2)10(9)6-4-8-12;/h3,5,7,12H,4,6,8H2,1-2H3;1H/q+1;/p-1
InChIKeyDHGLHPAWDCAIKL-UHFFFAOYSA-M
MW293.15 g/mol
LogP-2.25
Rot. Bonds3

About 3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide

3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide (PubChem CID 90668998) has the molecular formula C10H16INO and a molecular weight of 293.15 g/mol. Its IUPAC name is 3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide.

Molecular Properties

Compound Name3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide
PubChem CID90668998
Molecular FormulaC10H16INO
Molecular Weight293.15 g/mol
Exact Mass293.03
IUPAC Name3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide
SMILESCc1ccc[n+](C)c1CCCO.[I-]
InChIInChI=1S/C10H16NO.HI/c1-9-5-3-7-11(2)10(9)6-4-8-12;/h3,5,7,12H,4,6,8H2,1-2H3;1H/q+1;/p-1
InChIKeyDHGLHPAWDCAIKL-UHFFFAOYSA-M
XLogP-2.25
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.15
LogP ≤ 5-2.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide?
The IUPAC name of 3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide (CID 90668998) is 3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide.
What is the SMILES notation for 3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide?
The canonical SMILES for 3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide is Cc1ccc[n+](C)c1CCCO.[I-].
What is the InChIKey of 3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide?
The InChIKey is DHGLHPAWDCAIKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16NO.HI/c1-9-5-3-7-11(2)10(9)6-4-8-12;/h3,5,7,12H,4,6,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide?
3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide has a molecular weight of 293.15 g/mol, XLogP of -2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethylpyridin-1-ium-2-yl)propan-1-ol iodide is sourced from PubChem (CID 90668998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).