4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium

C9H15N2+ — CID 170251945

IUPAC4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium
SMILESCC(C)=[N+]1C=NC(C(C)C)=C1
InChIInChI=1S/C9H15N2/c1-7(2)9-5-11(6-10-9)8(3)4/h5-7H,1-4H3/q+1
InChIKeyWMPHXKFIWCOJET-UHFFFAOYSA-N
MW151.23 g/mol
LogP2.02
Rot. Bonds1

About 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium

4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium (PubChem CID 170251945) has the molecular formula C9H15N2+ and a molecular weight of 151.23 g/mol. Its IUPAC name is 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium.

Molecular Properties

Compound Name4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium
PubChem CID170251945
Molecular FormulaC9H15N2+
Molecular Weight151.23 g/mol
Exact Mass151.12
IUPAC Name4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium
SMILESCC(C)=[N+]1C=NC(C(C)C)=C1
InChIInChI=1S/C9H15N2/c1-7(2)9-5-11(6-10-9)8(3)4/h5-7H,1-4H3/q+1
InChIKeyWMPHXKFIWCOJET-UHFFFAOYSA-N
XLogP2.02
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium?
The IUPAC name of 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium (CID 170251945) is 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium.
What is the SMILES notation for 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium?
The canonical SMILES for 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium is CC(C)=[N+]1C=NC(C(C)C)=C1.
What is the InChIKey of 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium?
The InChIKey is WMPHXKFIWCOJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2/c1-7(2)9-5-11(6-10-9)8(3)4/h5-7H,1-4H3/q+1.
What are the key properties of 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium?
4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium has a molecular weight of 151.23 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-propan-2-ylideneimidazol-1-ium is sourced from PubChem (CID 170251945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).