(4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium

C10H19BrN+ — CID 7164444

IUPAC(4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
SMILESC[NH+]1CC[C@H]2C[C@H](Br)CC[C@H]2C1
InChIInChI=1S/C10H18BrN/c1-12-5-4-8-6-10(11)3-2-9(8)7-12/h8-10H,2-7H2,1H3/p+1/t8-,9-,10+/m0/s1
InChIKeyFQFNYAKOZPURLX-LPEHRKFASA-O
MW233.17 g/mol
LogP1.08
Rot. Bonds

About (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium

(4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium (PubChem CID 7164444) has the molecular formula C10H19BrN+ and a molecular weight of 233.17 g/mol. Its IUPAC name is (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
PubChem CID7164444
Molecular FormulaC10H19BrN+
Molecular Weight233.17 g/mol
Exact Mass232.07
IUPAC Name(4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
SMILESC[NH+]1CC[C@H]2C[C@H](Br)CC[C@H]2C1
InChIInChI=1S/C10H18BrN/c1-12-5-4-8-6-10(11)3-2-9(8)7-12/h8-10H,2-7H2,1H3/p+1/t8-,9-,10+/m0/s1
InChIKeyFQFNYAKOZPURLX-LPEHRKFASA-O
XLogP1.08
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
CID 154339362
(3-bromocyclopentyl)cycloheptane
CID 82925250
1-(3-bromocyclopentyl)-3-methylcyclohexane
CID 64506480
6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 130256402
(4aS,6R,8aR)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 7164445
2-(4-bromocyclohexyl)-6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 143742441
(4aS,6R)-6-bromo-2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;hydrobromide
CID 2780448
(4aR,6R,8aR)-6-bromo-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
CID 11887489
5-bromo-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole
CID 130804480
3-(3-bromocyclopentyl)oxane
CID 107137872
(1R,3R,6R,8R)-tricyclo[4.4.0.03,8]decane
CID 91618084
1,4,7,10-tetrabromocyclododecane
CID 101410229

Frequently Asked Questions

What is the IUPAC name of (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium?
The IUPAC name of (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium (CID 7164444) is (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium.
What is the SMILES notation for (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium?
The canonical SMILES for (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium is C[NH+]1CC[C@H]2C[C@H](Br)CC[C@H]2C1.
What is the InChIKey of (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium?
The InChIKey is FQFNYAKOZPURLX-LPEHRKFASA-O. The full InChI is InChI=1S/C10H18BrN/c1-12-5-4-8-6-10(11)3-2-9(8)7-12/h8-10H,2-7H2,1H3/p+1/t8-,9-,10+/m0/s1.
What are the key properties of (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium?
(4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium has a molecular weight of 233.17 g/mol, XLogP of 1.08, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,8aR)-6-bromo-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium is sourced from PubChem (CID 7164444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).