2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride

C26H35ClN2O — CID 44664328

IUPAC2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride
SMILESCc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(=O)C[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C26H34N2O.ClH/c1-20-13-14-23-22(17-20)26(4,21-11-7-5-8-12-21)19-25(2,3)28(23)24(29)18-27-15-9-6-10-16-27;/h5,7-8,11-14,17H,6,9-10,15-16,18-19H2,1-4H3;1H
InChIKeyAHIIBJPTAHYZFV-UHFFFAOYSA-N
MW427.03 g/mol
LogP0.89
Rot. Bonds3

About 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride

2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride (PubChem CID 44664328) has the molecular formula C26H35ClN2O and a molecular weight of 427.03 g/mol. Its IUPAC name is 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride.

Molecular Properties

Compound Name2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride
PubChem CID44664328
Molecular FormulaC26H35ClN2O
Molecular Weight427.03 g/mol
Exact Mass426.24
IUPAC Name2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride
SMILESCc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(=O)C[NH+]1CCCCC1.[Cl-]
InChIInChI=1S/C26H34N2O.ClH/c1-20-13-14-23-22(17-20)26(4,21-11-7-5-8-12-21)19-25(2,3)28(23)24(29)18-27-15-9-6-10-16-27;/h5,7-8,11-14,17H,6,9-10,15-16,18-19H2,1-4H3;1H
InChIKeyAHIIBJPTAHYZFV-UHFFFAOYSA-N
XLogP0.89
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.03
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride?
The IUPAC name of 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride (CID 44664328) is 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride.
What is the SMILES notation for 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride?
The canonical SMILES for 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride is Cc1ccc2c(c1)C(C)(c1ccccc1)CC(C)(C)N2C(=O)C[NH+]1CCCCC1.[Cl-].
What is the InChIKey of 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride?
The InChIKey is AHIIBJPTAHYZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O.ClH/c1-20-13-14-23-22(17-20)26(4,21-11-7-5-8-12-21)19-25(2,3)28(23)24(29)18-27-15-9-6-10-16-27;/h5,7-8,11-14,17H,6,9-10,15-16,18-19H2,1-4H3;1H.
What are the key properties of 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride?
2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride has a molecular weight of 427.03 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-1-yl-1-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)ethanone chloride is sourced from PubChem (CID 44664328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).