2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium

C10H18N2O — CID 547345

IUPAC2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium
SMILESCC12CCCCC1=[N+]([O-])C(C)(C)N2
InChIInChI=1S/C10H18N2O/c1-9(2)11-10(3)7-5-4-6-8(10)12(9)13/h11H,4-7H2,1-3H3
InChIKeyGTJADRMOXDCNBY-UHFFFAOYSA-N
MW182.27 g/mol
LogP1.61
Rot. Bonds

About 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium

2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium (PubChem CID 547345) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium.

Molecular Properties

Compound Name2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium
PubChem CID547345
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium
SMILESCC12CCCCC1=[N+]([O-])C(C)(C)N2
InChIInChI=1S/C10H18N2O/c1-9(2)11-10(3)7-5-4-6-8(10)12(9)13/h11H,4-7H2,1-3H3
InChIKeyGTJADRMOXDCNBY-UHFFFAOYSA-N
XLogP1.61
TPSA38.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium?
The IUPAC name of 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium (CID 547345) is 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium.
What is the SMILES notation for 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium?
The canonical SMILES for 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium is CC12CCCCC1=[N+]([O-])C(C)(C)N2.
What is the InChIKey of 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium?
The InChIKey is GTJADRMOXDCNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-9(2)11-10(3)7-5-4-6-8(10)12(9)13/h11H,4-7H2,1-3H3.
What are the key properties of 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium?
2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium has a molecular weight of 182.27 g/mol, XLogP of 1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium is sourced from PubChem (CID 547345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).