(3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride

C10H20ClN — CID 139090287

IUPAC(3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride
SMILESC[C@@H]1CC[NH+]2[C@H](CC[C@@H]2C)C1.[Cl-]
InChIInChI=1S/C10H19N.ClH/c1-8-5-6-11-9(2)3-4-10(11)7-8;/h8-10H,3-7H2,1-2H3;1H/t8-,9+,10-;/m1./s1
InChIKeyOFWVDOOIQUZTJT-YMQJAAJZSA-N
MW189.73 g/mol
LogP-2.14
Rot. Bonds

About (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride

(3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride (PubChem CID 139090287) has the molecular formula C10H20ClN and a molecular weight of 189.73 g/mol. Its IUPAC name is (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride.

Molecular Properties

Compound Name(3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride
PubChem CID139090287
Molecular FormulaC10H20ClN
Molecular Weight189.73 g/mol
Exact Mass189.13
IUPAC Name(3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride
SMILESC[C@@H]1CC[NH+]2[C@H](CC[C@@H]2C)C1.[Cl-]
InChIInChI=1S/C10H19N.ClH/c1-8-5-6-11-9(2)3-4-10(11)7-8;/h8-10H,3-7H2,1-2H3;1H/t8-,9+,10-;/m1./s1
InChIKeyOFWVDOOIQUZTJT-YMQJAAJZSA-N
XLogP-2.14
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.73
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride?
The IUPAC name of (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride (CID 139090287) is (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride.
What is the SMILES notation for (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride?
The canonical SMILES for (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride is C[C@@H]1CC[NH+]2[C@H](CC[C@@H]2C)C1.[Cl-].
What is the InChIKey of (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride?
The InChIKey is OFWVDOOIQUZTJT-YMQJAAJZSA-N. The full InChI is InChI=1S/C10H19N.ClH/c1-8-5-6-11-9(2)3-4-10(11)7-8;/h8-10H,3-7H2,1-2H3;1H/t8-,9+,10-;/m1./s1.
What are the key properties of (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride?
(3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride has a molecular weight of 189.73 g/mol, XLogP of -2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8aR)-3,7-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-indolizin-4-ium chloride is sourced from PubChem (CID 139090287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).