(4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride

C18H24ClN — CID 11077113

IUPAC(4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride
SMILESC(#Cc1ccccc1)C[NH+]1CCC[C@H]2CCCC[C@@H]21.[Cl-]
InChIInChI=1S/C18H23N.ClH/c1-2-8-16(9-3-1)10-6-14-19-15-7-12-17-11-4-5-13-18(17)19;/h1-3,8-9,17-18H,4-5,7,11-15H2;1H/t17-,18+;/m1./s1
InChIKeyIKPOTWZYZTUVHZ-URBRKQAFSA-N
MW289.85 g/mol
LogP-0.72
Rot. Bonds1

About (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride

(4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride (PubChem CID 11077113) has the molecular formula C18H24ClN and a molecular weight of 289.85 g/mol. Its IUPAC name is (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride.

Molecular Properties

Compound Name(4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride
PubChem CID11077113
Molecular FormulaC18H24ClN
Molecular Weight289.85 g/mol
Exact Mass289.16
IUPAC Name(4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride
SMILESC(#Cc1ccccc1)C[NH+]1CCC[C@H]2CCCC[C@@H]21.[Cl-]
InChIInChI=1S/C18H23N.ClH/c1-2-8-16(9-3-1)10-6-14-19-15-7-12-17-11-4-5-13-18(17)19;/h1-3,8-9,17-18H,4-5,7,11-15H2;1H/t17-,18+;/m1./s1
InChIKeyIKPOTWZYZTUVHZ-URBRKQAFSA-N
XLogP-0.72
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.85
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride?
The IUPAC name of (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride (CID 11077113) is (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride.
What is the SMILES notation for (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride?
The canonical SMILES for (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride is C(#Cc1ccccc1)C[NH+]1CCC[C@H]2CCCC[C@@H]21.[Cl-].
What is the InChIKey of (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride?
The InChIKey is IKPOTWZYZTUVHZ-URBRKQAFSA-N. The full InChI is InChI=1S/C18H23N.ClH/c1-2-8-16(9-3-1)10-6-14-19-15-7-12-17-11-4-5-13-18(17)19;/h1-3,8-9,17-18H,4-5,7,11-15H2;1H/t17-,18+;/m1./s1.
What are the key properties of (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride?
(4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride has a molecular weight of 289.85 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-(3-phenylprop-2-ynyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium chloride is sourced from PubChem (CID 11077113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).