3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium

C9H16N2O2 — CID 557074

IUPAC3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium
SMILESCC1(C)N(O)C2CCCCC2=[N+]1[O-]
InChIInChI=1S/C9H16N2O2/c1-9(2)10(12)7-5-3-4-6-8(7)11(9)13/h7,12H,3-6H2,1-2H3
InChIKeyGKMBLFLPAZPNMK-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.32
Rot. Bonds

About 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium

3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium (PubChem CID 557074) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium.

Molecular Properties

Compound Name3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium
PubChem CID557074
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium
SMILESCC1(C)N(O)C2CCCCC2=[N+]1[O-]
InChIInChI=1S/C9H16N2O2/c1-9(2)10(12)7-5-3-4-6-8(7)11(9)13/h7,12H,3-6H2,1-2H3
InChIKeyGKMBLFLPAZPNMK-UHFFFAOYSA-N
XLogP1.32
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-cyclohexyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine
CID 23269854
1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium
CID 23798300

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium?
The IUPAC name of 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium (CID 557074) is 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium.
What is the SMILES notation for 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium?
The canonical SMILES for 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium is CC1(C)N(O)C2CCCCC2=[N+]1[O-].
What is the InChIKey of 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium?
The InChIKey is GKMBLFLPAZPNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-9(2)10(12)7-5-3-4-6-8(7)11(9)13/h7,12H,3-6H2,1-2H3.
What are the key properties of 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium?
3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium has a molecular weight of 184.24 g/mol, XLogP of 1.32, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium is sourced from PubChem (CID 557074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).