(3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium

C10H18N2O2 — CID 36689352

IUPAC(3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
SMILESCC1(C)N(O)[C@@]2(C)CCCCC2=[N+]1[O-]
InChIInChI=1S/C10H18N2O2/c1-9(2)11(13)8-6-4-5-7-10(8,3)12(9)14/h14H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyYESLSCWAYAUZSL-JTQLQIEISA-N
MW198.27 g/mol
LogP1.71
Rot. Bonds

About (3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium

(3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium (PubChem CID 36689352) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium.

Molecular Properties

Compound Name(3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
PubChem CID36689352
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium
SMILESCC1(C)N(O)[C@@]2(C)CCCCC2=[N+]1[O-]
InChIInChI=1S/C10H18N2O2/c1-9(2)11(13)8-6-4-5-7-10(8,3)12(9)14/h14H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyYESLSCWAYAUZSL-JTQLQIEISA-N
XLogP1.71
TPSA49.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 51.71
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-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium?
The IUPAC name of (3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium (CID 36689352) is (3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium.
What is the SMILES notation for (3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium?
The canonical SMILES for (3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium is CC1(C)N(O)[C@@]2(C)CCCCC2=[N+]1[O-].
What is the InChIKey of (3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium?
The InChIKey is YESLSCWAYAUZSL-JTQLQIEISA-N. The full InChI is InChI=1S/C10H18N2O2/c1-9(2)11(13)8-6-4-5-7-10(8,3)12(9)14/h14H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of (3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium?
(3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium has a molecular weight of 198.27 g/mol, XLogP of 1.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-3-hydroxy-2,2,3a-trimethyl-1-oxido-4,5,6,7-tetrahydrobenzimidazol-1-ium is sourced from PubChem (CID 36689352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).