2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium

C9H18ClN2+ — CID 18924179

IUPAC2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium
SMILESCC(C)N1CC[N+](C(C)C)=C1Cl
InChIInChI=1S/C9H18ClN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h7-8H,5-6H2,1-4H3/q+1
InChIKeyGSPUIVYTTROZHN-UHFFFAOYSA-N
MW189.71 g/mol
LogP1.73
Rot. Bonds2

About 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium

2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium (PubChem CID 18924179) has the molecular formula C9H18ClN2+ and a molecular weight of 189.71 g/mol. Its IUPAC name is 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium
PubChem CID18924179
Molecular FormulaC9H18ClN2+
Molecular Weight189.71 g/mol
Exact Mass189.12
IUPAC Name2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium
SMILESCC(C)N1CC[N+](C(C)C)=C1Cl
InChIInChI=1S/C9H18ClN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h7-8H,5-6H2,1-4H3/q+1
InChIKeyGSPUIVYTTROZHN-UHFFFAOYSA-N
XLogP1.73
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.71
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium (CID 18924179) is 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium is CC(C)N1CC[N+](C(C)C)=C1Cl.
What is the InChIKey of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium?
The InChIKey is GSPUIVYTTROZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN2/c1-7(2)11-5-6-12(8(3)4)9(11)10/h7-8H,5-6H2,1-4H3/q+1.
What are the key properties of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium?
2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium has a molecular weight of 189.71 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 18924179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).