3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium

C12H21N2+ — CID 90090213

IUPAC3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium
SMILESCC(C)C1CCc2c1[nH]c[n+]2C(C)C
InChIInChI=1S/C12H20N2/c1-8(2)10-5-6-11-12(10)13-7-14(11)9(3)4/h7-10H,5-6H2,1-4H3/p+1
InChIKeyLBXYCEBACSQCPB-UHFFFAOYSA-O
MW193.31 g/mol
LogP2.57
Rot. Bonds2

About 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium

3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium (PubChem CID 90090213) has the molecular formula C12H21N2+ and a molecular weight of 193.31 g/mol. Its IUPAC name is 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium.

Molecular Properties

Compound Name3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium
PubChem CID90090213
Molecular FormulaC12H21N2+
Molecular Weight193.31 g/mol
Exact Mass193.17
IUPAC Name3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium
SMILESCC(C)C1CCc2c1[nH]c[n+]2C(C)C
InChIInChI=1S/C12H20N2/c1-8(2)10-5-6-11-12(10)13-7-14(11)9(3)4/h7-10H,5-6H2,1-4H3/p+1
InChIKeyLBXYCEBACSQCPB-UHFFFAOYSA-O
XLogP2.57
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium?
The IUPAC name of 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium (CID 90090213) is 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium.
What is the SMILES notation for 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium?
The canonical SMILES for 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium is CC(C)C1CCc2c1[nH]c[n+]2C(C)C.
What is the InChIKey of 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium?
The InChIKey is LBXYCEBACSQCPB-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2/c1-8(2)10-5-6-11-12(10)13-7-14(11)9(3)4/h7-10H,5-6H2,1-4H3/p+1.
What are the key properties of 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium?
3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium has a molecular weight of 193.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-di(propan-2-yl)-1,4,5,6-tetrahydrocyclopenta[d]imidazol-3-ium is sourced from PubChem (CID 90090213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).