2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide

C10H17N2O2+ — CID 6421681

IUPAC2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide
SMILESCC12CCCCC1=[N+]([O-])C(C)(C)[N+]2=O
InChIInChI=1S/C10H17N2O2/c1-9(2)11(13)8-6-4-5-7-10(8,3)12(9)14/h4-7H2,1-3H3/q+1
InChIKeyHQGKWGPGZWCTCF-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.80
Rot. Bonds

About 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide

2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide (PubChem CID 6421681) has the molecular formula C10H17N2O2+ and a molecular weight of 197.26 g/mol. Its IUPAC name is 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide.

Molecular Properties

Compound Name2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide
PubChem CID6421681
Molecular FormulaC10H17N2O2+
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC Name2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide
SMILESCC12CCCCC1=[N+]([O-])C(C)(C)[N+]2=O
InChIInChI=1S/C10H17N2O2/c1-9(2)11(13)8-6-4-5-7-10(8,3)12(9)14/h4-7H2,1-3H3/q+1
InChIKeyHQGKWGPGZWCTCF-UHFFFAOYSA-N
XLogP1.80
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.80
H-Bond Donors ≤ 50
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-tetrahydrobenzimidazole-1,3-diium 1-oxide with MolForge

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

Launch Full Analysis

Related Compounds

7a-Methyl-3-oxy-2,4,5,6,7,7a-hexahydro-benzoimidazol-1-ol
CID 652117
3-Hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
CID 379383
2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydro-1H-benzimidazol-3-ium
CID 547345
(3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium
CID 841004
(3aR)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium
CID 841006
4-Ethyl-2,2,5,5-tetramethyl-3-oxidoimidazole-1,3-diium 1-oxide
CID 6420746
1-Hydroxy-7a-methylspiro[4,5,6,7-tetrahydrobenzimidazole-2,1'-cyclohexane]
CID 11850184
3,3-Diethyl-4-hydroxy-2-methyl-1,4-diazaspiro[4.5]dec-1-ene
CID 11850261
CID 11850326
CID 11850326
CID 11850327
CID 11850327
(3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
CID 36689352
(3aR)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
CID 40453561

Frequently Asked Questions

What is the IUPAC name of 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide?
The IUPAC name of 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide (CID 6421681) is 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide.
What is the SMILES notation for 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide?
The canonical SMILES for 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide is CC12CCCCC1=[N+]([O-])C(C)(C)[N+]2=O.
What is the InChIKey of 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide?
The InChIKey is HQGKWGPGZWCTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O2/c1-9(2)11(13)8-6-4-5-7-10(8,3)12(9)14/h4-7H2,1-3H3/q+1.
What are the key properties of 2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide?
2,2,7a-trimethyl-3-oxido-4,5,6,7-tetrahydrobenzimidazole-1,3-diium 1-oxide has a molecular weight of 197.26 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 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-tetrahydrobenzimidazole-1,3-diium 1-oxide is sourced from PubChem (CID 6421681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).