(3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol

C9H17NO — CID 59704501

IUPAC(3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol
SMILES[CH2-][NH+]1C[C@H]2CCC[C@@H](O)[C@H]2C1
InChIInChI=1S/C9H17NO/c1-10-5-7-3-2-4-9(11)8(7)6-10/h7-11H,1-6H2/t7-,8+,9-/m1/s1
InChIKeyFUFZDBAWYAQJRL-HRDYMLBCSA-N
MW155.24 g/mol
LogP-0.55
Rot. Bonds

About (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol

(3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol (PubChem CID 59704501) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol.

Molecular Properties

Compound Name(3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol
PubChem CID59704501
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol
SMILES[CH2-][NH+]1C[C@H]2CCC[C@@H](O)[C@H]2C1
InChIInChI=1S/C9H17NO/c1-10-5-7-3-2-4-9(11)8(7)6-10/h7-11H,1-6H2/t7-,8+,9-/m1/s1
InChIKeyFUFZDBAWYAQJRL-HRDYMLBCSA-N
XLogP-0.55
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol with MolForge

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Related Compounds

Octahydro-1h-isoindol-4-ol
CID 18931574
Perhydroisoindole-4,5-diol
CID 18994337
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ol
CID 23087026
7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 23205561
5-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 23205562
6-Methyl-4-perhydroisoindolol
CID 23205563
[(3aR,7aR)-octahydro-1H-isoindol-3a-yl]methanol
CID 45934299
Octahydro-1H-isoindol-5-OL
CID 53408677
(3aR,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 54020061
(3aS,4S,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 57288759
(3aR,7R)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 58905286
(3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
CID 59101628

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol?
The IUPAC name of (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol (CID 59704501) is (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol.
What is the SMILES notation for (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol?
The canonical SMILES for (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol is [CH2-][NH+]1C[C@H]2CCC[C@@H](O)[C@H]2C1.
What is the InChIKey of (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol?
The InChIKey is FUFZDBAWYAQJRL-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H17NO/c1-10-5-7-3-2-4-9(11)8(7)6-10/h7-11H,1-6H2/t7-,8+,9-/m1/s1.
What are the key properties of (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol?
(3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol has a molecular weight of 155.24 g/mol, XLogP of -0.55, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-2-methanidyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-2-ium-4-ol is sourced from PubChem (CID 59704501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).