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

C9H18N+ — CID 36690052

IUPAC(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
SMILESC1CC[C@@H]2C[NH2+]CC[C@@H]2C1
InChIInChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/p+1/t8-,9+/m0/s1
InChIKeyNENLYAQPNATJSU-DTWKUNHWSA-O
MW140.25 g/mol
LogP0.76
Rot. Bonds

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

(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium (PubChem CID 36690052) has the molecular formula C9H18N+ and a molecular weight of 140.25 g/mol. Its IUPAC name is (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
PubChem CID36690052
Molecular FormulaC9H18N+
Molecular Weight140.25 g/mol
Exact Mass140.14
IUPAC Name(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium
SMILESC1CC[C@@H]2C[NH2+]CC[C@@H]2C1
InChIInChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/p+1/t8-,9+/m0/s1
InChIKeyNENLYAQPNATJSU-DTWKUNHWSA-O
XLogP0.76
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.25
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium with MolForge

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Related Compounds

(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclopentylcyclopentane;phosphane
CID 174792657
cyclohexylcycloheptane
CID 524589
CID 175877016
CID 175877016
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;λ2-plumbane
CID 173135911
cyclononylcycloicosane
CID 123187062
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
azane;cyclohexylcyclohexane
CID 66583255
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261
1-cyclohexyl-4-[4-[4-[4-[4-(4-cyclohexylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
CID 123286414
cyclohexylcyclohexane;diiodomethane
CID 123720179

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium?
The IUPAC name of (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium (CID 36690052) is (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium.
What is the SMILES notation for (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium?
The canonical SMILES for (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium is C1CC[C@@H]2C[NH2+]CC[C@@H]2C1.
What is the InChIKey of (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium?
The InChIKey is NENLYAQPNATJSU-DTWKUNHWSA-O. The full InChI is InChI=1S/C9H17N/c1-2-4-9-7-10-6-5-8(9)3-1/h8-10H,1-7H2/p+1/t8-,9+/m0/s1.
What are the key properties of (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium?
(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium has a molecular weight of 140.25 g/mol, XLogP of 0.76, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium is sourced from PubChem (CID 36690052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).