dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium

C17H26NO+ — CID 54400258

IUPACdimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium
SMILESCCC(=O)[N+](C)(C)C1(c2ccc(C)cc2)CCCC1
InChIInChI=1S/C17H26NO/c1-5-16(19)18(3,4)17(12-6-7-13-17)15-10-8-14(2)9-11-15/h8-11H,5-7,12-13H2,1-4H3/q+1
InChIKeyYARHNPJZHWUHPX-UHFFFAOYSA-N
MW260.40 g/mol
LogP3.78
Rot. Bonds3

About dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium

dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium (PubChem CID 54400258) has the molecular formula C17H26NO+ and a molecular weight of 260.40 g/mol. Its IUPAC name is dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium.

Molecular Properties

Compound Namedimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium
PubChem CID54400258
Molecular FormulaC17H26NO+
Molecular Weight260.40 g/mol
Exact Mass260.20
IUPAC Namedimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium
SMILESCCC(=O)[N+](C)(C)C1(c2ccc(C)cc2)CCCC1
InChIInChI=1S/C17H26NO/c1-5-16(19)18(3,4)17(12-6-7-13-17)15-10-8-14(2)9-11-15/h8-11H,5-7,12-13H2,1-4H3/q+1
InChIKeyYARHNPJZHWUHPX-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium?
The IUPAC name of dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium (CID 54400258) is dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium.
What is the SMILES notation for dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium?
The canonical SMILES for dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium is CCC(=O)[N+](C)(C)C1(c2ccc(C)cc2)CCCC1.
What is the InChIKey of dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium?
The InChIKey is YARHNPJZHWUHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO/c1-5-16(19)18(3,4)17(12-6-7-13-17)15-10-8-14(2)9-11-15/h8-11H,5-7,12-13H2,1-4H3/q+1.
What are the key properties of dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium?
dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium has a molecular weight of 260.40 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[1-(4-methylphenyl)cyclopentyl]-propanoylazanium is sourced from PubChem (CID 54400258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).