4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide

C28H25N6O+ — CID 24857954

IUPAC4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
SMILESC[n+]1ccc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5cc(N)ccc45)cc3)c2)cc1
InChIInChI=1S/C28H24N6O/c1-34-15-12-22(13-16-34)31-23-3-2-4-24(18-23)33-28(35)19-5-8-21(9-6-19)32-26-11-14-30-27-17-20(29)7-10-25(26)27/h2-18H,1H3,(H4,29,30,32,33,35)/p+1
InChIKeySTHPEQDSRYINQW-UHFFFAOYSA-O
MW461.55 g/mol
LogP5.38
Rot. Bonds6

About 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide

4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide (PubChem CID 24857954) has the molecular formula C28H25N6O+ and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
PubChem CID24857954
Molecular FormulaC28H25N6O+
Molecular Weight461.55 g/mol
Exact Mass461.21
IUPAC Name4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
SMILESC[n+]1ccc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5cc(N)ccc45)cc3)c2)cc1
InChIInChI=1S/C28H24N6O/c1-34-15-12-22(13-16-34)31-23-3-2-4-24(18-23)33-28(35)19-5-8-21(9-6-19)32-26-11-14-30-27-17-20(29)7-10-25(26)27/h2-18H,1H3,(H4,29,30,32,33,35)/p+1
InChIKeySTHPEQDSRYINQW-UHFFFAOYSA-O
XLogP5.38
TPSA95.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.55
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-(quinolin-4-ylamino)phenyl]benzamide
CID 24858115
4-amino-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
CID 59457943
bis(N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(7-nitroquinolin-4-yl)amino]benzamide) dichloride
CID 86621639
N-[4-[[6-(dimethylamino)quinolin-4-yl]amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide chloride
CID 71659966
N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
CID 59457962
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
4-[(1-methylpyridin-1-ium-4-yl)amino]-N-[4-[(6-nitroquinolin-4-yl)amino]phenyl]benzamide
CID 67199735
4-amino-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 155404523
N-phenyl-4-(quinolin-4-ylamino)benzamide
CID 58472461
N-[3-[(2-amino-4-pyridinyl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157043383
4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157042717
4-N-(3-bromo-4-fluorophenyl)quinoline-4,7-diamine
CID 103001760

Frequently Asked Questions

What is the IUPAC name of 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide (CID 24857954) is 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide is C[n+]1ccc(Nc2cccc(NC(=O)c3ccc(Nc4ccnc5cc(N)ccc45)cc3)c2)cc1.
What is the InChIKey of 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide?
The InChIKey is STHPEQDSRYINQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H24N6O/c1-34-15-12-22(13-16-34)31-23-3-2-4-24(18-23)33-28(35)19-5-8-21(9-6-19)32-26-11-14-30-27-17-20(29)7-10-25(26)27/h2-18H,1H3,(H4,29,30,32,33,35)/p+1.
What are the key properties of 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide?
4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide has a molecular weight of 461.55 g/mol, XLogP of 5.38, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide is sourced from PubChem (CID 24857954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).