2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide

C29H33N2O+ — CID 66856155

IUPAC2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
SMILESC[N+]1(CC/C=C/c2ccccc2)CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H32N2O/c1-31(21-12-11-15-24-13-5-2-6-14-24)22-20-27(23-31)29(28(30)32,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-11,13-19,27H,12,20-23H2,1H3,(H-,30,32)/p+1/b15-11+
InChIKeySPMMUIJVWXYVEN-RVDMUPIBSA-O
MW425.60 g/mol
LogP5.03
Rot. Bonds8

About 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide

2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide (PubChem CID 66856155) has the molecular formula C29H33N2O+ and a molecular weight of 425.60 g/mol. Its IUPAC name is 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
PubChem CID66856155
Molecular FormulaC29H33N2O+
Molecular Weight425.60 g/mol
Exact Mass425.26
IUPAC Name2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide
SMILESC[N+]1(CC/C=C/c2ccccc2)CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C29H32N2O/c1-31(21-12-11-15-24-13-5-2-6-14-24)22-20-27(23-31)29(28(30)32,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-11,13-19,27H,12,20-23H2,1H3,(H-,30,32)/p+1/b15-11+
InChIKeySPMMUIJVWXYVEN-RVDMUPIBSA-O
XLogP5.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.60
LogP ≤ 55.03
H-Bond Donors ≤ 51
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 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide (CID 66856155) is 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide is C[N+]1(CC/C=C/c2ccccc2)CCC(C(C(N)=O)(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
The InChIKey is SPMMUIJVWXYVEN-RVDMUPIBSA-O. The full InChI is InChI=1S/C29H32N2O/c1-31(21-12-11-15-24-13-5-2-6-14-24)22-20-27(23-31)29(28(30)32,25-16-7-3-8-17-25)26-18-9-4-10-19-26/h2-11,13-19,27H,12,20-23H2,1H3,(H-,30,32)/p+1/b15-11+.
What are the key properties of 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide?
2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide has a molecular weight of 425.60 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methyl-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-1-ium-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 66856155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).