(1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate

C21H32NO2+ — CID 69167248

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate
SMILESC[N+]1(CCC(CC1)OC(=O)C2(CCCCCC2)C3=CC=CC=C3)C
InChIInChI=1S/C21H32NO2/c1-22(2)16-12-19(13-17-22)24-20(23)21(14-8-3-4-9-15-21)18-10-6-5-7-11-18/h5-7,10-11,19H,3-4,8-9,12-17H2,1-2H3/q+1
InChIKeyYLLMZSCQYQANKC-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.80
Rot. Bonds4

About (1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate

(1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate (PubChem CID 69167248) has the molecular formula C21H32NO2+ and a molecular weight of 330.50 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate.

Molecular Properties

Compound Name(1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate
PubChem CID69167248
Molecular FormulaC21H32NO2+
Molecular Weight330.50 g/mol
Exact Mass330.24
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate
SMILESC[N+]1(CCC(CC1)OC(=O)C2(CCCCCC2)C3=CC=CC=C3)C
InChIInChI=1S/C21H32NO2/c1-22(2)16-12-19(13-17-22)24-20(23)21(14-8-3-4-9-15-21)18-10-6-5-7-11-18/h5-7,10-11,19H,3-4,8-9,12-17H2,1-2H3/q+1
InChIKeyYLLMZSCQYQANKC-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity408

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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Meperidine Hydrochloride
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((1S,5R)-8-Methyl-8-Azabicyclo(3.2.1)Octan-3-Yl) (2R)-3-Hydroxy-2-Phenylpropanoate
CID 637577
Oxeladin
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Proadifen Hydrochloride
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Piperidolate
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Ipratropium bromide
CID 11553369

Frequently Asked Questions

What is the IUPAC name of (1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate?
The IUPAC name of (1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate (CID 69167248) is (1,1-dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate.
What is the SMILES notation for (1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate?
The canonical SMILES for (1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate is C[N+]1(CCC(CC1)OC(=O)C2(CCCCCC2)C3=CC=CC=C3)C.
What is the InChIKey of (1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate?
The InChIKey is YLLMZSCQYQANKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32NO2/c1-22(2)16-12-19(13-17-22)24-20(23)21(14-8-3-4-9-15-21)18-10-6-5-7-11-18/h5-7,10-11,19H,3-4,8-9,12-17H2,1-2H3/q+1.
What are the key properties of (1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate?
(1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate has a molecular weight of 330.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-Dimethylpiperidin-1-ium-4-yl) 1-phenylcycloheptane-1-carboxylate is sourced from PubChem (CID 69167248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).