(4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride

C12H24ClN — CID 67920234

IUPAC(4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride
SMILESCC1(C)NCC[C@H]2CCCC[C@@]21C.Cl
InChIInChI=1S/C12H23N.ClH/c1-11(2)12(3)8-5-4-6-10(12)7-9-13-11;/h10,13H,4-9H2,1-3H3;1H/t10-,12+;/m1./s1
InChIKeyPFIXXFYPXVCZRS-IYJPBCIQSA-N
MW217.78 g/mol
LogP3.38
Rot. Bonds

About (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride

(4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride (PubChem CID 67920234) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride.

Molecular Properties

Compound Name(4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride
PubChem CID67920234
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Name(4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride
SMILESCC1(C)NCC[C@H]2CCCC[C@@]21C.Cl
InChIInChI=1S/C12H23N.ClH/c1-11(2)12(3)8-5-4-6-10(12)7-9-13-11;/h10,13H,4-9H2,1-3H3;1H/t10-,12+;/m1./s1
InChIKeyPFIXXFYPXVCZRS-IYJPBCIQSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride?
The IUPAC name of (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride (CID 67920234) is (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride.
What is the SMILES notation for (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride?
The canonical SMILES for (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride is CC1(C)NCC[C@H]2CCCC[C@@]21C.Cl.
What is the InChIKey of (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride?
The InChIKey is PFIXXFYPXVCZRS-IYJPBCIQSA-N. The full InChI is InChI=1S/C12H23N.ClH/c1-11(2)12(3)8-5-4-6-10(12)7-9-13-11;/h10,13H,4-9H2,1-3H3;1H/t10-,12+;/m1./s1.
What are the key properties of (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride?
(4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride has a molecular weight of 217.78 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1,1,8a-trimethyl-2,3,4,4a,5,6,7,8-octahydroisoquinoline;hydrochloride is sourced from PubChem (CID 67920234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).