iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium

C11H15IN2+2 — CID 172721965

IUPACiodanium 3-benzyl-2-methyl-1H-imidazol-3-ium
SMILESCc1[nH]cc[n+]1Cc1ccccc1.[IH2+]
InChIInChI=1S/C11H12N2.H2I/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H2/q;+1/p+1
InChIKeyPSVVQKUXTWHNQG-UHFFFAOYSA-O
MW302.16 g/mol
LogP-1.87
Rot. Bonds2

About iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium

iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium (PubChem CID 172721965) has the molecular formula C11H15IN2+2 and a molecular weight of 302.16 g/mol. Its IUPAC name is iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium.

Molecular Properties

Compound Nameiodanium 3-benzyl-2-methyl-1H-imidazol-3-ium
PubChem CID172721965
Molecular FormulaC11H15IN2+2
Molecular Weight302.16 g/mol
Exact Mass302.03
IUPAC Nameiodanium 3-benzyl-2-methyl-1H-imidazol-3-ium
SMILESCc1[nH]cc[n+]1Cc1ccccc1.[IH2+]
InChIInChI=1S/C11H12N2.H2I/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H2/q;+1/p+1
InChIKeyPSVVQKUXTWHNQG-UHFFFAOYSA-O
XLogP-1.87
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 5-1.87
H-Bond Donors ≤ 51
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 iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium?
The IUPAC name of iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium (CID 172721965) is iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium.
What is the SMILES notation for iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium?
The canonical SMILES for iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium is Cc1[nH]cc[n+]1Cc1ccccc1.[IH2+].
What is the InChIKey of iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium?
The InChIKey is PSVVQKUXTWHNQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H12N2.H2I/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11;/h2-8H,9H2,1H3;1H2/q;+1/p+1.
What are the key properties of iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium?
iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium has a molecular weight of 302.16 g/mol, XLogP of -1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for iodanium 3-benzyl-2-methyl-1H-imidazol-3-ium is sourced from PubChem (CID 172721965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).