(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

C31H30N6O+2 — CID 6444880

IUPAC(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
SMILESC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1
InChIInChI=1S/C31H28N6O/c1-36-18-15-27(16-19-36)33-24-9-11-26(12-10-24)35-31(38)14-5-22-3-7-25(8-4-22)34-29-17-20-37(2)30-13-6-23(32)21-28(29)30/h3-21H,32H2,1-2H3,(H,35,38)/p+2/b14-5+
InChIKeyGJOMYKUNIVZPJD-LHHJGKSTSA-P
MW502.62 g/mol
LogP5.21
Rot. Bonds7

About (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

(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 (PubChem CID 6444880) has the molecular formula C31H30N6O+2 and a molecular weight of 502.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6444880
Molecular FormulaC31H30N6O+2
Molecular Weight502.62 g/mol
Exact Mass502.25
IUPAC Name(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
SMILESC[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1
InChIInChI=1S/C31H28N6O/c1-36-18-15-27(16-19-36)33-24-9-11-26(12-10-24)35-31(38)14-5-22-3-7-25(8-4-22)34-29-17-20-37(2)30-13-6-23(32)21-28(29)30/h3-21H,32H2,1-2H3,(H,35,38)/p+2/b14-5+
InChIKeyGJOMYKUNIVZPJD-LHHJGKSTSA-P
XLogP5.21
TPSA86.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.62
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(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
(E)-N-(4-aminophenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 28854457
N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
CID 59457962
(E)-3-(4-aminophenyl)-N-(3-bromo-4-methylphenyl)prop-2-enamide
CID 84553975
(E)-3-(4-aminophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 84551872
(E)-3-(4-aminophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 84553251
(E)-3-(5-amino-2-hydroxyphenyl)-N-(4-aminophenyl)prop-2-enamide
CID 12067437
methyl 4-[(E)-3-(4-carbamoylanilino)-3-oxoprop-1-enyl]benzoate
CID 8884646
(E)-N-(5-amino-2-fluorophenyl)-3-phenylprop-2-enamide
CID 43600104
4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
CID 24857954
N-[1-[2-(1-adamantyl)-2-oxoethyl]pyridin-1-ium-4-yl]-3-(4-aminophenyl)prop-2-enamide
CID 72986946
2-[[4-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]benzoyl]amino]acetic acid
CID 84552256

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[n+]1ccc(Nc2ccc(NC(=O)/C=C/c3ccc(Nc4cc[n+](C)c5ccc(N)cc45)cc3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is GJOMYKUNIVZPJD-LHHJGKSTSA-P. The full InChI is InChI=1S/C31H28N6O/c1-36-18-15-27(16-19-36)33-24-9-11-26(12-10-24)35-31(38)14-5-22-3-7-25(8-4-22)34-29-17-20-37(2)30-13-6-23(32)21-28(29)30/h3-21H,32H2,1-2H3,(H,35,38)/p+2/b14-5+.
What are the key properties of (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?
(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 has a molecular weight of 502.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6444880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).