[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide

C20H30INO2 — CID 24987734

IUPAC[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
SMILESC[N+]1(C)CC[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1.[I-]
InChIInChI=1S/C20H30NO2.HI/c1-21(2)15-12-18(16-21)23-19(22)20(13-8-3-4-9-14-20)17-10-6-5-7-11-17;/h5-7,10-11,18H,3-4,8-9,12-16H2,1-2H3;1H/q+1;/p-1/t18-;/m0./s1
InChIKeyRUUJNJSWELHCMP-FERBBOLQSA-M
MW443.37 g/mol
LogP0.67
Rot. Bonds3

About [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide

[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide (PubChem CID 24987734) has the molecular formula C20H30INO2 and a molecular weight of 443.37 g/mol. Its IUPAC name is [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide.

Molecular Properties

Compound Name[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
PubChem CID24987734
Molecular FormulaC20H30INO2
Molecular Weight443.37 g/mol
Exact Mass443.13
IUPAC Name[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide
SMILESC[N+]1(C)CC[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1.[I-]
InChIInChI=1S/C20H30NO2.HI/c1-21(2)15-12-18(16-21)23-19(22)20(13-8-3-4-9-14-20)17-10-6-5-7-11-17;/h5-7,10-11,18H,3-4,8-9,12-16H2,1-2H3;1H/q+1;/p-1/t18-;/m0./s1
InChIKeyRUUJNJSWELHCMP-FERBBOLQSA-M
XLogP0.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.37
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide?
The IUPAC name of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide (CID 24987734) is [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide.
What is the SMILES notation for [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide?
The canonical SMILES for [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide is C[N+]1(C)CC[C@H](OC(=O)C2(c3ccccc3)CCCCCC2)C1.[I-].
What is the InChIKey of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide?
The InChIKey is RUUJNJSWELHCMP-FERBBOLQSA-M. The full InChI is InChI=1S/C20H30NO2.HI/c1-21(2)15-12-18(16-21)23-19(22)20(13-8-3-4-9-14-20)17-10-6-5-7-11-17;/h5-7,10-11,18H,3-4,8-9,12-16H2,1-2H3;1H/q+1;/p-1/t18-;/m0./s1.
What are the key properties of [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide?
[(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide has a molecular weight of 443.37 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] 1-phenylcycloheptane-1-carboxylate iodide is sourced from PubChem (CID 24987734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).