(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide

C38H38N6O2+2 — CID 73456791

IUPAC(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
SMILESCC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(/C=C/C(=O)Nc4ccc(Nc5cc[n+](CC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H36N6O2/c1-3-43-25-21-35(22-26-43)39-31-11-15-33(16-12-31)41-37(45)19-9-29-5-7-30(8-6-29)10-20-38(46)42-34-17-13-32(14-18-34)40-36-23-27-44(4-2)28-24-36/h5-28H,3-4H2,1-2H3,(H2,41,42,45,46)/p+2/b19-9+,20-10+
InChIKeyVVZFPHQAKLSFJM-LQGKIZFRSA-P
MW610.76 g/mol
LogP7.09
Rot. Bonds12

About (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide

(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 73456791) has the molecular formula C38H38N6O2+2 and a molecular weight of 610.76 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
PubChem CID73456791
Molecular FormulaC38H38N6O2+2
Molecular Weight610.76 g/mol
Exact Mass610.30
IUPAC Name(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
SMILESCC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(/C=C/C(=O)Nc4ccc(Nc5cc[n+](CC)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H36N6O2/c1-3-43-25-21-35(22-26-43)39-31-11-15-33(16-12-31)41-37(45)19-9-29-5-7-30(8-6-29)10-20-38(46)42-34-17-13-32(14-18-34)40-36-23-27-44(4-2)28-24-36/h5-28H,3-4H2,1-2H3,(H2,41,42,45,46)/p+2/b19-9+,20-10+
InChIKeyVVZFPHQAKLSFJM-LQGKIZFRSA-P
XLogP7.09
TPSA90.02 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.76
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

(Z)-N-(4-butan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 22305599
(E)-3-(4-methoxyphenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 954315
(E)-3-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide
CID 6444880
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(4-ethylphenyl)prop-2-enamide
CID 9328746
3-(4-tert-butylphenyl)-N-[4-(diethylamino)phenyl]prop-2-enamide
CID 5015585
(E)-3-(4-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692423
N-(4-chlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 886082
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
(E)-3-(4-ethoxyphenyl)-N-[4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 17227131
N-(4-butylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4090425
(E)-3-(4-acetamidophenyl)-N-methylprop-2-enamide
CID 47142125
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide (CID 73456791) is (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide is CC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(/C=C/C(=O)Nc4ccc(Nc5cc[n+](CC)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is VVZFPHQAKLSFJM-LQGKIZFRSA-P. The full InChI is InChI=1S/C38H36N6O2/c1-3-43-25-21-35(22-26-43)39-31-11-15-33(16-12-31)41-37(45)19-9-29-5-7-30(8-6-29)10-20-38(46)42-34-17-13-32(14-18-34)40-36-23-27-44(4-2)28-24-36/h5-28H,3-4H2,1-2H3,(H2,41,42,45,46)/p+2/b19-9+,20-10+.
What are the key properties of (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide?
(E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 610.76 g/mol, XLogP of 7.09, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-[4-[(1-ethylpyridin-1-ium-4-yl)amino]anilino]-3-oxoprop-1-enyl]phenyl]-N-[4-[(1-ethylpyridin-1-ium-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 73456791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).