2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide

C17H20IN — CID 18527661

IUPAC2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide
SMILESCC1=[N+](C)C(C)(C)Cc2c1ccc1ccccc21.[I-]
InChIInChI=1S/C17H20N.HI/c1-12-14-10-9-13-7-5-6-8-15(13)16(14)11-17(2,3)18(12)4;/h5-10H,11H2,1-4H3;1H/q+1;/p-1
InChIKeyZVBMMDJMVYGHOB-UHFFFAOYSA-M
MW365.26 g/mol
LogP0.63
Rot. Bonds

About 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide

2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide (PubChem CID 18527661) has the molecular formula C17H20IN and a molecular weight of 365.26 g/mol. Its IUPAC name is 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide.

Molecular Properties

Compound Name2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide
PubChem CID18527661
Molecular FormulaC17H20IN
Molecular Weight365.26 g/mol
Exact Mass365.06
IUPAC Name2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide
SMILESCC1=[N+](C)C(C)(C)Cc2c1ccc1ccccc21.[I-]
InChIInChI=1S/C17H20N.HI/c1-12-14-10-9-13-7-5-6-8-15(13)16(14)11-17(2,3)18(12)4;/h5-10H,11H2,1-4H3;1H/q+1;/p-1
InChIKeyZVBMMDJMVYGHOB-UHFFFAOYSA-M
XLogP0.63
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide?
The IUPAC name of 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide (CID 18527661) is 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide.
What is the SMILES notation for 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide?
The canonical SMILES for 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide is CC1=[N+](C)C(C)(C)Cc2c1ccc1ccccc21.[I-].
What is the InChIKey of 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide?
The InChIKey is ZVBMMDJMVYGHOB-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N.HI/c1-12-14-10-9-13-7-5-6-8-15(13)16(14)11-17(2,3)18(12)4;/h5-10H,11H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide?
2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide has a molecular weight of 365.26 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4-tetramethyl-1H-benzo[f]isoquinolin-3-ium iodide is sourced from PubChem (CID 18527661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).