iodanium 1-butyl-2,3-dimethylimidazol-3-ium

C9H19IN2+2 — CID 172822864

IUPACiodanium 1-butyl-2,3-dimethylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1C.[IH2+]
InChIInChI=1S/C9H17N2.H2I/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H2/q2*+1
InChIKeyWSCXURYVTUWYPW-UHFFFAOYSA-N
MW282.17 g/mol
LogP-2.11
Rot. Bonds3

About iodanium 1-butyl-2,3-dimethylimidazol-3-ium

iodanium 1-butyl-2,3-dimethylimidazol-3-ium (PubChem CID 172822864) has the molecular formula C9H19IN2+2 and a molecular weight of 282.17 g/mol. Its IUPAC name is iodanium 1-butyl-2,3-dimethylimidazol-3-ium.

Molecular Properties

Compound Nameiodanium 1-butyl-2,3-dimethylimidazol-3-ium
PubChem CID172822864
Molecular FormulaC9H19IN2+2
Molecular Weight282.17 g/mol
Exact Mass282.06
IUPAC Nameiodanium 1-butyl-2,3-dimethylimidazol-3-ium
SMILESCCCCn1cc[n+](C)c1C.[IH2+]
InChIInChI=1S/C9H17N2.H2I/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H2/q2*+1
InChIKeyWSCXURYVTUWYPW-UHFFFAOYSA-N
XLogP-2.11
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.17
LogP ≤ 5-2.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

bis(1-butyl-2,3-dimethylimidazol-3-ium) dichloride
CID 141338372
octakis(1-butyl-2,3-dimethylimidazol-3-ium);tetrakis(fluoro(dioxido)borane)
CID 173003963
1-dodecyl-2,3-dimethylimidazol-3-ium bromide
CID 87228975
1-hexyl-2,3-dimethylimidazol-3-ium tritetrafluoroborate
CID 173080776
tetrakis(fluoro(dioxido)borane);octakis(1-hexadecyl-2,3-dimethylimidazol-3-ium)
CID 173164834
1-decyl-2,3-dimethylimidazol-3-ium;tetrafluoroborate;hydrobromide
CID 173037633
tetrakis(fluoro(dioxido)borane);octakis(1-hexyl-2,3-dimethylimidazol-3-ium)
CID 173104205
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
1-butyl-2,3-dimethylimidazol-3-ium;1,3-dibutylimidazol-1-ium
CID 162092201
1,2-dimethyl-3-[(Z)-octadec-9-enyl]imidazol-1-ium
CID 102311499
1-butyl-2,3-dimethylimidazol-3-ium;cyanic acid;isocyanate
CID 173015373
1-butyl-2,3-dimethylimidazol-3-ium;pentakis(1-butyl-3-methylimidazol-3-ium);1-hexyl-3-methylimidazol-3-ium;methane
CID 167565507

Frequently Asked Questions

What is the IUPAC name of iodanium 1-butyl-2,3-dimethylimidazol-3-ium?
The IUPAC name of iodanium 1-butyl-2,3-dimethylimidazol-3-ium (CID 172822864) is iodanium 1-butyl-2,3-dimethylimidazol-3-ium.
What is the SMILES notation for iodanium 1-butyl-2,3-dimethylimidazol-3-ium?
The canonical SMILES for iodanium 1-butyl-2,3-dimethylimidazol-3-ium is CCCCn1cc[n+](C)c1C.[IH2+].
What is the InChIKey of iodanium 1-butyl-2,3-dimethylimidazol-3-ium?
The InChIKey is WSCXURYVTUWYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.H2I/c1-4-5-6-11-8-7-10(3)9(11)2;/h7-8H,4-6H2,1-3H3;1H2/q2*+1.
What are the key properties of iodanium 1-butyl-2,3-dimethylimidazol-3-ium?
iodanium 1-butyl-2,3-dimethylimidazol-3-ium has a molecular weight of 282.17 g/mol, XLogP of -2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iodanium 1-butyl-2,3-dimethylimidazol-3-ium is sourced from PubChem (CID 172822864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).