trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium

C18H28NO2+ — CID 3829124

IUPACtrimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium
SMILESCC(C[N+](C)(C)C)OC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C18H28NO2/c1-15(14-19(2,3)4)21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11,15H,8-9,12-14H2,1-4H3/q+1
InChIKeyMTABZUJYGRMFFB-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.14
Rot. Bonds5

About trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium

trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium (PubChem CID 3829124) has the molecular formula C18H28NO2+ and a molecular weight of 290.43 g/mol. Its IUPAC name is trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium
PubChem CID3829124
Molecular FormulaC18H28NO2+
Molecular Weight290.43 g/mol
Exact Mass290.21
IUPAC Nametrimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium
SMILESCC(C[N+](C)(C)C)OC(=O)C1(c2ccccc2)CCCC1
InChIInChI=1S/C18H28NO2/c1-15(14-19(2,3)4)21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11,15H,8-9,12-14H2,1-4H3/q+1
InChIKeyMTABZUJYGRMFFB-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium?
The IUPAC name of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium (CID 3829124) is trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium.
What is the SMILES notation for trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium?
The canonical SMILES for trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium is CC(C[N+](C)(C)C)OC(=O)C1(c2ccccc2)CCCC1.
What is the InChIKey of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium?
The InChIKey is MTABZUJYGRMFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28NO2/c1-15(14-19(2,3)4)21-17(20)18(12-8-9-13-18)16-10-6-5-7-11-16/h5-7,10-11,15H,8-9,12-14H2,1-4H3/q+1.
What are the key properties of trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium?
trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium has a molecular weight of 290.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(1-phenylcyclopentanecarbonyl)oxypropyl]azanium is sourced from PubChem (CID 3829124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).