1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide

C13H18IN — CID 3078228

IUPAC1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide
SMILESCC1=[N+](C)C(C)(C)Cc2ccccc21.[I-]
InChIInChI=1S/C13H18N.HI/c1-10-12-8-6-5-7-11(12)9-13(2,3)14(10)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyXNMBGURZTNGYGN-UHFFFAOYSA-M
MW315.20 g/mol
LogP-0.52
Rot. Bonds

About 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide

1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide (PubChem CID 3078228) has the molecular formula C13H18IN and a molecular weight of 315.20 g/mol. Its IUPAC name is 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide.

Molecular Properties

Compound Name1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide
PubChem CID3078228
Molecular FormulaC13H18IN
Molecular Weight315.20 g/mol
Exact Mass315.05
IUPAC Name1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide
SMILESCC1=[N+](C)C(C)(C)Cc2ccccc21.[I-]
InChIInChI=1S/C13H18N.HI/c1-10-12-8-6-5-7-11(12)9-13(2,3)14(10)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1
InChIKeyXNMBGURZTNGYGN-UHFFFAOYSA-M
XLogP-0.52
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 5-0.52
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 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide?
The IUPAC name of 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide (CID 3078228) is 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide.
What is the SMILES notation for 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide?
The canonical SMILES for 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide is CC1=[N+](C)C(C)(C)Cc2ccccc21.[I-].
What is the InChIKey of 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide?
The InChIKey is XNMBGURZTNGYGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18N.HI/c1-10-12-8-6-5-7-11(12)9-13(2,3)14(10)4;/h5-8H,9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide?
1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide has a molecular weight of 315.20 g/mol, XLogP of -0.52, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3-tetramethyl-4H-isoquinolin-2-ium iodide is sourced from PubChem (CID 3078228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).