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

C11H22INO — CID 139190454

IUPAC[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide
SMILESC[N+]1(C)C[C@H]2CCCC[C@@H]2[C@H]1CO.[I-]
InChIInChI=1S/C11H22NO.HI/c1-12(2)7-9-5-3-4-6-10(9)11(12)8-13;/h9-11,13H,3-8H2,1-2H3;1H/q+1;/p-1/t9-,10+,11-;/m1./s1
InChIKeyLXMIDQVDQGAIOD-QJQMQQLTSA-M
MW311.21 g/mol
LogP-1.75
Rot. Bonds1

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

[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide (PubChem CID 139190454) has the molecular formula C11H22INO and a molecular weight of 311.21 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 iodide.

Molecular Properties

Compound Name[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide
PubChem CID139190454
Molecular FormulaC11H22INO
Molecular Weight311.21 g/mol
Exact Mass311.07
IUPAC Name[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide
SMILESC[N+]1(C)C[C@H]2CCCC[C@@H]2[C@H]1CO.[I-]
InChIInChI=1S/C11H22NO.HI/c1-12(2)7-9-5-3-4-6-10(9)11(12)8-13;/h9-11,13H,3-8H2,1-2H3;1H/q+1;/p-1/t9-,10+,11-;/m1./s1
InChIKeyLXMIDQVDQGAIOD-QJQMQQLTSA-M
XLogP-1.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 58907291
CID 58907291
[(1S)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-yl]methanol
CID 58907306
2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-1-ylmethanol
CID 72459041
2-(2-Methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-yl)propan-2-ol
CID 73171590
1-Methyl-2,3,3a,4,5,6,7,7a-octahydroindol-7-ol
CID 73847346
[(2R)-1-[(1R,3S)-3-propan-2-ylcyclohexyl]pyrrolidin-2-yl]methanol
CID 135130357
[1-(3-Propan-2-ylcyclohexyl)pyrrolidin-2-yl]methanol
CID 135130380
[(2S)-1-(2-cyclohexylethyl)pyrrolidin-2-yl]methanol
CID 141033887
(3aR,7aS)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-2-ol
CID 142005865
[(2S,3aS,7aS)-2-(hydroxymethyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]thallium
CID 142507486
2-Ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-1-ol
CID 144483613
(2S)-2-[(2R,4R)-4-iodo-2-methylcyclohexyl]-1-[2-(methoxymethyl)pyrrolidin-1-yl]propan-1-ol
CID 146336053

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 iodide?
The IUPAC name of [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide (CID 139190454) is [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide.
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 iodide?
The canonical SMILES for [(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide is C[N+]1(C)C[C@H]2CCCC[C@@H]2[C@H]1CO.[I-].
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 iodide?
The InChIKey is LXMIDQVDQGAIOD-QJQMQQLTSA-M. The full InChI is InChI=1S/C11H22NO.HI/c1-12(2)7-9-5-3-4-6-10(9)11(12)8-13;/h9-11,13H,3-8H2,1-2H3;1H/q+1;/p-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 iodide?
[(1S,3aS,7aS)-2,2-dimethyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-1-yl]methanol iodide has a molecular weight of 311.21 g/mol, XLogP of -1.75, 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 iodide is sourced from PubChem (CID 139190454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).