1-(anthracen-9-ylmethyl)pyridin-1-ium iodide

C20H16IN — CID 11795076

IUPAC1-(anthracen-9-ylmethyl)pyridin-1-ium iodide
SMILES[I-].c1cc[n+](Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C20H16N.HI/c1-6-12-21(13-7-1)15-20-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)20;/h1-14H,15H2;1H/q+1;/p-1
InChIKeyRCCCGLQTIWSUBP-UHFFFAOYSA-M
MW397.26 g/mol
LogP1.33
Rot. Bonds2

About 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide

1-(anthracen-9-ylmethyl)pyridin-1-ium iodide (PubChem CID 11795076) has the molecular formula C20H16IN and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide.

Molecular Properties

Compound Name1-(anthracen-9-ylmethyl)pyridin-1-ium iodide
PubChem CID11795076
Molecular FormulaC20H16IN
Molecular Weight397.26 g/mol
Exact Mass397.03
IUPAC Name1-(anthracen-9-ylmethyl)pyridin-1-ium iodide
SMILES[I-].c1cc[n+](Cc2c3ccccc3cc3ccccc23)cc1
InChIInChI=1S/C20H16N.HI/c1-6-12-21(13-7-1)15-20-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)20;/h1-14H,15H2;1H/q+1;/p-1
InChIKeyRCCCGLQTIWSUBP-UHFFFAOYSA-M
XLogP1.33
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide?
The IUPAC name of 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide (CID 11795076) is 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide.
What is the SMILES notation for 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide?
The canonical SMILES for 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide is [I-].c1cc[n+](Cc2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide?
The InChIKey is RCCCGLQTIWSUBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H16N.HI/c1-6-12-21(13-7-1)15-20-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)20;/h1-14H,15H2;1H/q+1;/p-1.
What are the key properties of 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide?
1-(anthracen-9-ylmethyl)pyridin-1-ium iodide has a molecular weight of 397.26 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(anthracen-9-ylmethyl)pyridin-1-ium iodide is sourced from PubChem (CID 11795076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).