(5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride

C12H24ClN — CID 139120875

IUPAC(5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC[NH+]12.[Cl-]
InChIInChI=1S/C12H23N.ClH/c1-9(2)11-7-6-10(3)12-5-4-8-13(11)12;/h9-12H,4-8H2,1-3H3;1H/t10-,11+,12+;/m1./s1
InChIKeyGFFUXQQFJBOGCZ-FVDRTDNTSA-N
MW217.78 g/mol
LogP-1.51
Rot. Bonds1

About (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride

(5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride (PubChem CID 139120875) has the molecular formula C12H24ClN and a molecular weight of 217.78 g/mol. Its IUPAC name is (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride.

Molecular Properties

Compound Name(5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride
PubChem CID139120875
Molecular FormulaC12H24ClN
Molecular Weight217.78 g/mol
Exact Mass217.16
IUPAC Name(5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride
SMILESCC(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC[NH+]12.[Cl-]
InChIInChI=1S/C12H23N.ClH/c1-9(2)11-7-6-10(3)12-5-4-8-13(11)12;/h9-12H,4-8H2,1-3H3;1H/t10-,11+,12+;/m1./s1
InChIKeyGFFUXQQFJBOGCZ-FVDRTDNTSA-N
XLogP-1.51
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.78
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride?
The IUPAC name of (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride (CID 139120875) is (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride.
What is the SMILES notation for (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride?
The canonical SMILES for (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride is CC(C)[C@@H]1CC[C@@H](C)[C@@H]2CCC[NH+]12.[Cl-].
What is the InChIKey of (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride?
The InChIKey is GFFUXQQFJBOGCZ-FVDRTDNTSA-N. The full InChI is InChI=1S/C12H23N.ClH/c1-9(2)11-7-6-10(3)12-5-4-8-13(11)12;/h9-12H,4-8H2,1-3H3;1H/t10-,11+,12+;/m1./s1.
What are the key properties of (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride?
(5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride has a molecular weight of 217.78 g/mol, XLogP of -1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,8aS)-8-methyl-5-propan-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride is sourced from PubChem (CID 139120875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).