N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide

C28H28N2O3 — CID 71717585

IUPACN-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide
SMILESCC(=O)NCCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C
InChIInChI=1S/C28H28N2O3/c1-18(31)29-15-16-33-27-28(2,3)17-23(30(27)32)13-11-19-7-8-22-10-9-20-5-4-6-21-12-14-24(19)26(22)25(20)21/h4-14,27H,15-17H2,1-3H3,(H,29,31)/b13-11+
InChIKeyHFHJOKAKCWOWJX-ACCUITESSA-N
MW440.54 g/mol
LogP5.46
Rot. Bonds6

About N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide

N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide (PubChem CID 71717585) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide
PubChem CID71717585
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC NameN-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide
SMILESCC(=O)NCCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C
InChIInChI=1S/C28H28N2O3/c1-18(31)29-15-16-33-27-28(2,3)17-23(30(27)32)13-11-19-7-8-22-10-9-20-5-4-6-21-12-14-24(19)26(22)25(20)21/h4-14,27H,15-17H2,1-3H3,(H,29,31)/b13-11+
InChIKeyHFHJOKAKCWOWJX-ACCUITESSA-N
XLogP5.46
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide 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 N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide?
The IUPAC name of N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide (CID 71717585) is N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide?
The canonical SMILES for N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide is CC(=O)NCCOC1[N+]([O-])=C(/C=C/c2ccc3ccc4cccc5ccc2c3c45)CC1(C)C.
What is the InChIKey of N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide?
The InChIKey is HFHJOKAKCWOWJX-ACCUITESSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-18(31)29-15-16-33-27-28(2,3)17-23(30(27)32)13-11-19-7-8-22-10-9-20-5-4-6-21-12-14-24(19)26(22)25(20)21/h4-14,27H,15-17H2,1-3H3,(H,29,31)/b13-11+.
What are the key properties of N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide?
N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide has a molecular weight of 440.54 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3,3-dimethyl-1-oxido-5-[(E)-2-pyren-1-ylethenyl]-2,4-dihydropyrrol-1-ium-2-yl]oxy]ethyl]acetamide is sourced from PubChem (CID 71717585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).