(4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide

C12H24INO — CID 10734822

IUPAC(4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide
SMILESC[C@@H]1[C@@H]2C[N+](C)(C)C[C@@H](C)[C@H]2C[C@H]1O.[I-]
InChIInChI=1S/C12H24NO.HI/c1-8-6-13(3,4)7-11-9(2)12(14)5-10(8)11;/h8-12,14H,5-7H2,1-4H3;1H/q+1;/p-1/t8-,9-,10-,11+,12-;/m1./s1
InChIKeyINRUJTMBKBZWGI-STGDQAPHSA-M
MW325.23 g/mol
LogP-1.65
Rot. Bonds

About (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide

(4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide (PubChem CID 10734822) has the molecular formula C12H24INO and a molecular weight of 325.23 g/mol. Its IUPAC name is (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide.

Molecular Properties

Compound Name(4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide
PubChem CID10734822
Molecular FormulaC12H24INO
Molecular Weight325.23 g/mol
Exact Mass325.09
IUPAC Name(4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide
SMILESC[C@@H]1[C@@H]2C[N+](C)(C)C[C@@H](C)[C@H]2C[C@H]1O.[I-]
InChIInChI=1S/C12H24NO.HI/c1-8-6-13(3,4)7-11-9(2)12(14)5-10(8)11;/h8-12,14H,5-7H2,1-4H3;1H/q+1;/p-1/t8-,9-,10-,11+,12-;/m1./s1
InChIKeyINRUJTMBKBZWGI-STGDQAPHSA-M
XLogP-1.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 5-1.65
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'}

Analyze (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide with MolForge

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Related Compounds

(1S,2S,3R,4S,5R)-4-methylcyclohexane-1,2,3,5-tetrol
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(3R,4S)-1,1,3-trimethylpiperidin-1-ium-4-ol
CID 7168625
(4S,4aR,6R,7R,7aR)-2,4,7-trimethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-ol
CID 10702612
trans-(1S,2S)-2-methylcyclopropan-1-ol
CID 13410812
(3R,5S)-1,1,3,5-tetramethylpiperidin-1-ium iodide
CID 109374157
(1R,3R,4R,6R)-4,6-dimethylcyclohexane-1,3-diol
CID 131177200
(3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid
CID 16758141
4,5-dimethylcyclohexane-1,2-diol
CID 13429582
2,5-dimethylbicyclo[2.2.0]hexane
CID 91558991
(3S)-1,4-dimethyl-1-oxidopyrrolidin-1-ium-3-ol
CID 89166357
5,5,12,12-tetramethyl-5,12-diazoniapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene
CID 102222158
(3R,5R)-4-methyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 90963078

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide?
The IUPAC name of (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide (CID 10734822) is (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide.
What is the SMILES notation for (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide?
The canonical SMILES for (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide is C[C@@H]1[C@@H]2C[N+](C)(C)C[C@@H](C)[C@H]2C[C@H]1O.[I-].
What is the InChIKey of (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide?
The InChIKey is INRUJTMBKBZWGI-STGDQAPHSA-M. The full InChI is InChI=1S/C12H24NO.HI/c1-8-6-13(3,4)7-11-9(2)12(14)5-10(8)11;/h8-12,14H,5-7H2,1-4H3;1H/q+1;/p-1/t8-,9-,10-,11+,12-;/m1./s1.
What are the key properties of (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide?
(4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide has a molecular weight of 325.23 g/mol, XLogP of -1.65, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6R,7R,7aR)-2,2,4,7-tetramethyl-1,3,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-2-ium-6-ol iodide is sourced from PubChem (CID 10734822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).