pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate

C32H40NO2+ — CID 123311647

IUPACpyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate
SMILESCCC1C[N+](C)(C)CC1CCC(C)(CC)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C32H40NO2/c1-6-22-19-33(4,5)20-26(22)17-18-32(3,7-2)31(34)35-21-27-14-13-25-12-11-23-9-8-10-24-15-16-28(27)30(25)29(23)24/h8-16,22,26H,6-7,17-21H2,1-5H3/q+1
InChIKeyJIVOOWOPNGBFTA-UHFFFAOYSA-N
MW470.68 g/mol
LogP7.56
Rot. Bonds8

About pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate

pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate (PubChem CID 123311647) has the molecular formula C32H40NO2+ and a molecular weight of 470.68 g/mol. Its IUPAC name is pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate.

Molecular Properties

Compound Namepyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate
PubChem CID123311647
Molecular FormulaC32H40NO2+
Molecular Weight470.68 g/mol
Exact Mass470.31
IUPAC Namepyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate
SMILESCCC1C[N+](C)(C)CC1CCC(C)(CC)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C32H40NO2/c1-6-22-19-33(4,5)20-26(22)17-18-32(3,7-2)31(34)35-21-27-14-13-25-12-11-23-9-8-10-24-15-16-28(27)30(25)29(23)24/h8-16,22,26H,6-7,17-21H2,1-5H3/q+1
InChIKeyJIVOOWOPNGBFTA-UHFFFAOYSA-N
XLogP7.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.68
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate?
The IUPAC name of pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate (CID 123311647) is pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate.
What is the SMILES notation for pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate?
The canonical SMILES for pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate is CCC1C[N+](C)(C)CC1CCC(C)(CC)C(=O)OCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate?
The InChIKey is JIVOOWOPNGBFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40NO2/c1-6-22-19-33(4,5)20-26(22)17-18-32(3,7-2)31(34)35-21-27-14-13-25-12-11-23-9-8-10-24-15-16-28(27)30(25)29(23)24/h8-16,22,26H,6-7,17-21H2,1-5H3/q+1.
What are the key properties of pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate?
pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate has a molecular weight of 470.68 g/mol, XLogP of 7.56, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-ylmethyl 2-ethyl-4-(4-ethyl-1,1-dimethylpyrrolidin-1-ium-3-yl)-2-methylbutanoate is sourced from PubChem (CID 123311647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).