(4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide

C11H22INO — CID 11109699

IUPAC(4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide
SMILESC[N+]1(C)CCC[C@H]2CC[C@@H](O)C[C@H]21.[I-]
InChIInChI=1S/C11H22NO.HI/c1-12(2)7-3-4-9-5-6-10(13)8-11(9)12;/h9-11,13H,3-8H2,1-2H3;1H/q+1;/p-1/t9-,10+,11+;/m0./s1
InChIKeyWQBJSVNLDRGMIO-RIAUZDOBSA-M
MW311.21 g/mol
LogP-1.61
Rot. Bonds

About (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide

(4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide (PubChem CID 11109699) has the molecular formula C11H22INO and a molecular weight of 311.21 g/mol. Its IUPAC name is (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide.

Molecular Properties

Compound Name(4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide
PubChem CID11109699
Molecular FormulaC11H22INO
Molecular Weight311.21 g/mol
Exact Mass311.07
IUPAC Name(4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide
SMILESC[N+]1(C)CCC[C@H]2CC[C@@H](O)C[C@H]21.[I-]
InChIInChI=1S/C11H22NO.HI/c1-12(2)7-3-4-9-5-6-10(13)8-11(9)12;/h9-11,13H,3-8H2,1-2H3;1H/q+1;/p-1/t9-,10+,11+;/m0./s1
InChIKeyWQBJSVNLDRGMIO-RIAUZDOBSA-M
XLogP-1.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.21
LogP ≤ 5-1.61
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 (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium
CID 20676418
(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 7188325
(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
CID 640668
(3aS,5S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-ol
CID 13056507
1-methyl-1-azoniatricyclo[6.2.2.02,7]dodecan-5-ol iodide
CID 163331066
3-cyclohexylcyclopentan-1-ol
CID 64515309
(4aS,5R,8aS)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-5-ol
CID 11023335
4-cyclobutylcyclohexan-1-ol
CID 116963310
(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57368410
2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 77359827
3-(3-hydroxycyclohexyl)cycloheptan-1-ol
CID 129132382
3-(3,4-dimethylcyclohexyl)cycloheptan-1-ol
CID 64739881

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide?
The IUPAC name of (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide (CID 11109699) is (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide.
What is the SMILES notation for (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide?
The canonical SMILES for (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide is C[N+]1(C)CCC[C@H]2CC[C@@H](O)C[C@H]21.[I-].
What is the InChIKey of (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide?
The InChIKey is WQBJSVNLDRGMIO-RIAUZDOBSA-M. The full InChI is InChI=1S/C11H22NO.HI/c1-12(2)7-3-4-9-5-6-10(13)8-11(9)12;/h9-11,13H,3-8H2,1-2H3;1H/q+1;/p-1/t9-,10+,11+;/m0./s1.
What are the key properties of (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide?
(4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide has a molecular weight of 311.21 g/mol, XLogP of -1.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,8aR)-1,1-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-7-ol iodide is sourced from PubChem (CID 11109699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).