1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride

C9H18ClN2+ — CID 67050714

IUPAC1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride
SMILESCC(C)[N+]1(C(C)C)C=CN=C1.Cl
InChIInChI=1S/C9H17N2.ClH/c1-8(2)11(9(3)4)6-5-10-7-11;/h5-9H,1-4H3;1H/q+1;
InChIKeyBSOKPVQEHWZAIL-UHFFFAOYSA-N
MW189.71 g/mol
LogP2.55
Rot. Bonds2

About 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride

1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride (PubChem CID 67050714) has the molecular formula C9H18ClN2+ and a molecular weight of 189.71 g/mol. Its IUPAC name is 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride.

Molecular Properties

Compound Name1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride
PubChem CID67050714
Molecular FormulaC9H18ClN2+
Molecular Weight189.71 g/mol
Exact Mass189.12
IUPAC Name1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride
SMILESCC(C)[N+]1(C(C)C)C=CN=C1.Cl
InChIInChI=1S/C9H17N2.ClH/c1-8(2)11(9(3)4)6-5-10-7-11;/h5-9H,1-4H3;1H/q+1;
InChIKeyBSOKPVQEHWZAIL-UHFFFAOYSA-N
XLogP2.55
TPSA12.36 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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride?
The IUPAC name of 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride (CID 67050714) is 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride.
What is the SMILES notation for 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride?
The canonical SMILES for 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride is CC(C)[N+]1(C(C)C)C=CN=C1.Cl.
What is the InChIKey of 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride?
The InChIKey is BSOKPVQEHWZAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2.ClH/c1-8(2)11(9(3)4)6-5-10-7-11;/h5-9H,1-4H3;1H/q+1;.
What are the key properties of 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride?
1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride has a molecular weight of 189.71 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-di(propan-2-yl)imidazol-1-ium;hydrochloride is sourced from PubChem (CID 67050714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).