(3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium

C8H14N2O2 — CID 841004

IUPAC(3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium
SMILESC[C@]12CCCCC1=[N+]([O-])CN2O
InChIInChI=1S/C8H14N2O2/c1-8-5-3-2-4-7(8)9(11)6-10(8)12/h12H,2-6H2,1H3/t8-/m0/s1
InChIKeyCQCFYDIGAOOIIB-QMMMGPOBSA-N
MW170.21 g/mol
LogP0.93
Rot. Bonds

About (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium

(3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium (PubChem CID 841004) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium.

Molecular Properties

Compound Name(3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium
PubChem CID841004
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium
SMILESC[C@]12CCCCC1=[N+]([O-])CN2O
InChIInChI=1S/C8H14N2O2/c1-8-5-3-2-4-7(8)9(11)6-10(8)12/h12H,2-6H2,1H3/t8-/m0/s1
InChIKeyCQCFYDIGAOOIIB-QMMMGPOBSA-N
XLogP0.93
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.93
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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Frequently Asked Questions

What is the IUPAC name of (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium?
The IUPAC name of (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium (CID 841004) is (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium.
What is the SMILES notation for (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium?
The canonical SMILES for (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium is C[C@]12CCCCC1=[N+]([O-])CN2O.
What is the InChIKey of (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium?
The InChIKey is CQCFYDIGAOOIIB-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-8-5-3-2-4-7(8)9(11)6-10(8)12/h12H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium?
(3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium has a molecular weight of 170.21 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3-hydroxy-3a-methyl-1-oxido-4,5,6,7-tetrahydro-2H-benzimidazol-1-ium is sourced from PubChem (CID 841004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).