[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol

C11H22NO+ — CID 139190455

IUPAC[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol
SMILESC[N+]1(C)C[C@H]2CCCC[C@@H]2[C@H]1CO
InChIInChI=1S/C11H22NO/c1-12(2)7-9-5-3-4-6-10(9)11(12)8-13/h9-11,13H,3-8H2,1-2H3/q+1/t9-,10+,11-/m1/s1
InChIKeyRTTGNTNIMJIOEG-OUAUKWLOSA-N
MW184.30 g/mol
LogP1.24
Rot. Bonds1

About [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol

[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol (PubChem CID 139190455) has the molecular formula C11H22NO+ and a molecular weight of 184.30 g/mol. Its IUPAC name is [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol.

Molecular Properties

Compound Name[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol
PubChem CID139190455
Molecular FormulaC11H22NO+
Molecular Weight184.30 g/mol
Exact Mass184.17
IUPAC Name[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol
SMILESC[N+]1(C)C[C@H]2CCCC[C@@H]2[C@H]1CO
InChIInChI=1S/C11H22NO/c1-12(2)7-9-5-3-4-6-10(9)11(12)8-13/h9-11,13H,3-8H2,1-2H3/q+1/t9-,10+,11-/m1/s1
InChIKeyRTTGNTNIMJIOEG-OUAUKWLOSA-N
XLogP1.24
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.30
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol?
The IUPAC name of [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol (CID 139190455) is [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol.
What is the SMILES notation for [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol?
The canonical SMILES for [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol is C[N+]1(C)C[C@H]2CCCC[C@@H]2[C@H]1CO.
What is the InChIKey of [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol?
The InChIKey is RTTGNTNIMJIOEG-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H22NO/c1-12(2)7-9-5-3-4-6-10(9)11(12)8-13/h9-11,13H,3-8H2,1-2H3/q+1/t9-,10+,11-/m1/s1.
What are the key properties of [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol?
[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol has a molecular weight of 184.30 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol is sourced from PubChem (CID 139190455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).