bis(1,3,3-trimethylindol-1-ium) diiodide

C22H28I2N2 — CID 175186125

IUPACbis(1,3,3-trimethylindol-1-ium) diiodide
SMILESC[N+]1=CC(C)(C)c2ccccc21.C[N+]1=CC(C)(C)c2ccccc21.[I-].[I-]
InChIInChI=1S/2C11H14N.2HI/c2*1-11(2)8-12(3)10-7-5-4-6-9(10)11;;/h2*4-8H,1-3H3;2*1H/q2*+1;;/p-2
InChIKeyKHJDRNUZGGWTLO-UHFFFAOYSA-L
MW574.29 g/mol
LogP-1.35
Rot. Bonds

About bis(1,3,3-trimethylindol-1-ium) diiodide

bis(1,3,3-trimethylindol-1-ium) diiodide (PubChem CID 175186125) has the molecular formula C22H28I2N2 and a molecular weight of 574.29 g/mol. Its IUPAC name is bis(1,3,3-trimethylindol-1-ium) diiodide.

Molecular Properties

Compound Namebis(1,3,3-trimethylindol-1-ium) diiodide
PubChem CID175186125
Molecular FormulaC22H28I2N2
Molecular Weight574.29 g/mol
Exact Mass574.03
IUPAC Namebis(1,3,3-trimethylindol-1-ium) diiodide
SMILESC[N+]1=CC(C)(C)c2ccccc21.C[N+]1=CC(C)(C)c2ccccc21.[I-].[I-]
InChIInChI=1S/2C11H14N.2HI/c2*1-11(2)8-12(3)10-7-5-4-6-9(10)11;;/h2*4-8H,1-3H3;2*1H/q2*+1;;/p-2
InChIKeyKHJDRNUZGGWTLO-UHFFFAOYSA-L
XLogP-1.35
TPSA6.02 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.29
LogP ≤ 5-1.35
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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Related Compounds

5-methoxy-1,3,3-trimethylindol-1-ium
CID 68591089
4-[(3,3-dimethylindol-1-ium-1-yl)methyl]benzoic acid
CID 134811639
1,3,3-trimethylindol-1-ium-2-amine
CID 11346035
1,2,3,3-tetramethylindol-1-ium chloride
CID 12524874
benzene;1,1,4,4-tetramethyl-2,3-dihydronaphthalene
CID 173031980
(3R)-2-amino-1,3-dimethylindol-1-ium-3-ol
CID 7224947
tetrakis(fluoro(dioxido)borane);octakis(1,2,3,3-tetramethylindol-1-ium)
CID 173139340
4-(3,3-dimethylindol-1-ium-1-yl)butane-1-sulfonate
CID 172810000
5,5,9,9-tetramethyl-7,8-dihydro-6H-benzo[7]annulene
CID 125494585
1,3,3-trimethyl-2-(2-methylsulfanylethenyl)indol-1-ium
CID 71396886
1,4-dimethylnaphthalene-1,4-diol
CID 14120481
dichloro-(1-methylinden-1-yl)borane
CID 135083238

Frequently Asked Questions

What is the IUPAC name of bis(1,3,3-trimethylindol-1-ium) diiodide?
The IUPAC name of bis(1,3,3-trimethylindol-1-ium) diiodide (CID 175186125) is bis(1,3,3-trimethylindol-1-ium) diiodide.
What is the SMILES notation for bis(1,3,3-trimethylindol-1-ium) diiodide?
The canonical SMILES for bis(1,3,3-trimethylindol-1-ium) diiodide is C[N+]1=CC(C)(C)c2ccccc21.C[N+]1=CC(C)(C)c2ccccc21.[I-].[I-].
What is the InChIKey of bis(1,3,3-trimethylindol-1-ium) diiodide?
The InChIKey is KHJDRNUZGGWTLO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C11H14N.2HI/c2*1-11(2)8-12(3)10-7-5-4-6-9(10)11;;/h2*4-8H,1-3H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(1,3,3-trimethylindol-1-ium) diiodide?
bis(1,3,3-trimethylindol-1-ium) diiodide has a molecular weight of 574.29 g/mol, XLogP of -1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3,3-trimethylindol-1-ium) diiodide is sourced from PubChem (CID 175186125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).