2,2-dimethylpyrido[3,4-b]indol-2-ium iodide

C13H13IN2 — CID 140906859

IUPAC2,2-dimethylpyrido[3,4-b]indol-2-ium iodide
SMILESC[N+]1(C)C=CC2=c3ccccc3=NC2=C1.[I-]
InChIInChI=1S/C13H13N2.HI/c1-15(2)8-7-11-10-5-3-4-6-12(10)14-13(11)9-15;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyDJZPZUJVOVYPPU-UHFFFAOYSA-M
MW324.17 g/mol
LogP-2.08
Rot. Bonds

About 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide

2,2-dimethylpyrido[3,4-b]indol-2-ium iodide (PubChem CID 140906859) has the molecular formula C13H13IN2 and a molecular weight of 324.17 g/mol. Its IUPAC name is 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide.

Molecular Properties

Compound Name2,2-dimethylpyrido[3,4-b]indol-2-ium iodide
PubChem CID140906859
Molecular FormulaC13H13IN2
Molecular Weight324.17 g/mol
Exact Mass324.01
IUPAC Name2,2-dimethylpyrido[3,4-b]indol-2-ium iodide
SMILESC[N+]1(C)C=CC2=c3ccccc3=NC2=C1.[I-]
InChIInChI=1S/C13H13N2.HI/c1-15(2)8-7-11-10-5-3-4-6-12(10)14-13(11)9-15;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyDJZPZUJVOVYPPU-UHFFFAOYSA-M
XLogP-2.08
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide?
The IUPAC name of 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide (CID 140906859) is 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide.
What is the SMILES notation for 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide?
The canonical SMILES for 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide is C[N+]1(C)C=CC2=c3ccccc3=NC2=C1.[I-].
What is the InChIKey of 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide?
The InChIKey is DJZPZUJVOVYPPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13N2.HI/c1-15(2)8-7-11-10-5-3-4-6-12(10)14-13(11)9-15;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide?
2,2-dimethylpyrido[3,4-b]indol-2-ium iodide has a molecular weight of 324.17 g/mol, XLogP of -2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpyrido[3,4-b]indol-2-ium iodide is sourced from PubChem (CID 140906859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).