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

C9H18Cl2N2 — CID 67647351

IUPAC2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride
SMILESCC(C)N1CC[N+](C(C)C)=C1Cl.[Cl-]
InChIInChI=1S/C9H18ClN2.ClH/c1-7(2)11-5-6-12(8(3)4)9(11)10;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyROVLHNVPWVZNPA-UHFFFAOYSA-M
MW225.16 g/mol
LogP-1.27
Rot. Bonds2

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

2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride (PubChem CID 67647351) has the molecular formula C9H18Cl2N2 and a molecular weight of 225.16 g/mol. Its IUPAC name is 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride.

Molecular Properties

Compound Name2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride
PubChem CID67647351
Molecular FormulaC9H18Cl2N2
Molecular Weight225.16 g/mol
Exact Mass224.08
IUPAC Name2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride
SMILESCC(C)N1CC[N+](C(C)C)=C1Cl.[Cl-]
InChIInChI=1S/C9H18ClN2.ClH/c1-7(2)11-5-6-12(8(3)4)9(11)10;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1
InChIKeyROVLHNVPWVZNPA-UHFFFAOYSA-M
XLogP-1.27
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 5-1.27
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 chloride?
The IUPAC name of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride (CID 67647351) is 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride.
What is the SMILES notation for 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride?
The canonical SMILES for 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride is CC(C)N1CC[N+](C(C)C)=C1Cl.[Cl-].
What is the InChIKey of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride?
The InChIKey is ROVLHNVPWVZNPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18ClN2.ClH/c1-7(2)11-5-6-12(8(3)4)9(11)10;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride?
2-chloro-1,3-di(propan-2-yl)-4,5-dihydroimidazol-1-ium chloride has a molecular weight of 225.16 g/mol, XLogP of -1.27, 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 chloride is sourced from PubChem (CID 67647351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).