[(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate

C31H40NO3+ — CID 143672873

IUPAC[(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate
SMILESC[C@]1(OC(=O)C2(c3ccccc3)CC=CCCC2)CCC12CC[NH+](CCOc1ccccc1)CC2
InChIInChI=1S/C31H39NO3/c1-29(35-28(33)31(16-10-2-3-11-17-31)26-12-6-4-7-13-26)18-19-30(29)20-22-32(23-21-30)24-25-34-27-14-8-5-9-15-27/h2,4-10,12-15H,3,11,16-25H2,1H3/p+1/t29-,31?/m0/s1
InChIKeyWBSPTZMDCGOAQT-QHSFNAQHSA-O
MW474.67 g/mol
LogP4.89
Rot. Bonds7

About [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate

[(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate (PubChem CID 143672873) has the molecular formula C31H40NO3+ and a molecular weight of 474.67 g/mol. Its IUPAC name is [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate.

Molecular Properties

Compound Name[(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate
PubChem CID143672873
Molecular FormulaC31H40NO3+
Molecular Weight474.67 g/mol
Exact Mass474.30
IUPAC Name[(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate
SMILESC[C@]1(OC(=O)C2(c3ccccc3)CC=CCCC2)CCC12CC[NH+](CCOc1ccccc1)CC2
InChIInChI=1S/C31H39NO3/c1-29(35-28(33)31(16-10-2-3-11-17-31)26-12-6-4-7-13-26)18-19-30(29)20-22-32(23-21-30)24-25-34-27-14-8-5-9-15-27/h2,4-10,12-15H,3,11,16-25H2,1H3/p+1/t29-,31?/m0/s1
InChIKeyWBSPTZMDCGOAQT-QHSFNAQHSA-O
XLogP4.89
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate?
The IUPAC name of [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate (CID 143672873) is [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate.
What is the SMILES notation for [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate?
The canonical SMILES for [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate is C[C@]1(OC(=O)C2(c3ccccc3)CC=CCCC2)CCC12CC[NH+](CCOc1ccccc1)CC2.
What is the InChIKey of [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate?
The InChIKey is WBSPTZMDCGOAQT-QHSFNAQHSA-O. The full InChI is InChI=1S/C31H39NO3/c1-29(35-28(33)31(16-10-2-3-11-17-31)26-12-6-4-7-13-26)18-19-30(29)20-22-32(23-21-30)24-25-34-27-14-8-5-9-15-27/h2,4-10,12-15H,3,11,16-25H2,1H3/p+1/t29-,31?/m0/s1.
What are the key properties of [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate?
[(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate has a molecular weight of 474.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-methyl-7-(2-phenoxyethyl)-7-azoniaspiro[3.5]nonan-3-yl] 1-phenylcyclohept-3-ene-1-carboxylate is sourced from PubChem (CID 143672873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).