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

C9H17N2O2+ — CID 23798300

IUPAC1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium
SMILESCC1(C)N(O)C2CCCCC2=[N+]1O
InChIInChI=1S/C9H17N2O2/c1-9(2)10(12)7-5-3-4-6-8(7)11(9)13/h7,12-13H,3-6H2,1-2H3/q+1
InChIKeyLFXRATAZZGSBDW-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.21
Rot. Bonds

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

1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium (PubChem CID 23798300) has the molecular formula C9H17N2O2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is 1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium.

Molecular Properties

Compound Name1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium
PubChem CID23798300
Molecular FormulaC9H17N2O2+
Molecular Weight185.25 g/mol
Exact Mass185.13
IUPAC Name1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium
SMILESCC1(C)N(O)C2CCCCC2=[N+]1O
InChIInChI=1S/C9H17N2O2/c1-9(2)10(12)7-5-3-4-6-8(7)11(9)13/h7,12-13H,3-6H2,1-2H3/q+1
InChIKeyLFXRATAZZGSBDW-UHFFFAOYSA-N
XLogP1.21
TPSA46.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2,2-dimethyl-1-oxido-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium
CID 557074
N-cyclohexyl-1-(1-hydroxy-2,2,5,5-tetramethyl-3-oxidoimidazol-3-ium-4-yl)methanimine
CID 23269854

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium?
The IUPAC name of 1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium (CID 23798300) is 1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium.
What is the SMILES notation for 1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium?
The canonical SMILES for 1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium is CC1(C)N(O)C2CCCCC2=[N+]1O.
What is the InChIKey of 1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium?
The InChIKey is LFXRATAZZGSBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O2/c1-9(2)10(12)7-5-3-4-6-8(7)11(9)13/h7,12-13H,3-6H2,1-2H3/q+1.
What are the key properties of 1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium?
1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium has a molecular weight of 185.25 g/mol, XLogP of 1.21, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-2,2-dimethyl-4,5,6,7-tetrahydro-3aH-benzimidazol-1-ium is sourced from PubChem (CID 23798300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).