[anthracen-1-yl(carboxy)methyl]-methyliodanium

C17H14IO2+ — CID 18671184

IUPAC[anthracen-1-yl(carboxy)methyl]-methyliodanium
SMILESC[I+]C(C(=O)O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C17H13IO2/c1-18-16(17(19)20)14-8-4-7-13-9-11-5-2-3-6-12(11)10-15(13)14/h2-10,16H,1H3/p+1
InChIKeyXOIWXAXVFJEDLL-UHFFFAOYSA-O
MW377.20 g/mol
LogP0.84
Rot. Bonds3

About [anthracen-1-yl(carboxy)methyl]-methyliodanium

[anthracen-1-yl(carboxy)methyl]-methyliodanium (PubChem CID 18671184) has the molecular formula C17H14IO2+ and a molecular weight of 377.20 g/mol. Its IUPAC name is [anthracen-1-yl(carboxy)methyl]-methyliodanium.

Molecular Properties

Compound Name[anthracen-1-yl(carboxy)methyl]-methyliodanium
PubChem CID18671184
Molecular FormulaC17H14IO2+
Molecular Weight377.20 g/mol
Exact Mass377.00
IUPAC Name[anthracen-1-yl(carboxy)methyl]-methyliodanium
SMILESC[I+]C(C(=O)O)c1cccc2cc3ccccc3cc12
InChIInChI=1S/C17H13IO2/c1-18-16(17(19)20)14-8-4-7-13-9-11-5-2-3-6-12(11)10-15(13)14/h2-10,16H,1H3/p+1
InChIKeyXOIWXAXVFJEDLL-UHFFFAOYSA-O
XLogP0.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.20
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [anthracen-1-yl(carboxy)methyl]-methyliodanium?
The IUPAC name of [anthracen-1-yl(carboxy)methyl]-methyliodanium (CID 18671184) is [anthracen-1-yl(carboxy)methyl]-methyliodanium.
What is the SMILES notation for [anthracen-1-yl(carboxy)methyl]-methyliodanium?
The canonical SMILES for [anthracen-1-yl(carboxy)methyl]-methyliodanium is C[I+]C(C(=O)O)c1cccc2cc3ccccc3cc12.
What is the InChIKey of [anthracen-1-yl(carboxy)methyl]-methyliodanium?
The InChIKey is XOIWXAXVFJEDLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H13IO2/c1-18-16(17(19)20)14-8-4-7-13-9-11-5-2-3-6-12(11)10-15(13)14/h2-10,16H,1H3/p+1.
What are the key properties of [anthracen-1-yl(carboxy)methyl]-methyliodanium?
[anthracen-1-yl(carboxy)methyl]-methyliodanium has a molecular weight of 377.20 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [anthracen-1-yl(carboxy)methyl]-methyliodanium is sourced from PubChem (CID 18671184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).