N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide

C28H26N6O+2 — CID 59457962

IUPACN-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
SMILESC[n+]1ccc(Nc2cccc(C(=O)Nc3ccc(Nc4cc[nH+]c5ccc(N)cc45)cc3)c2)cc1
InChIInChI=1S/C28H24N6O/c1-34-15-12-23(13-16-34)31-24-4-2-3-19(17-24)28(35)33-22-8-6-21(7-9-22)32-27-11-14-30-26-10-5-20(29)18-25(26)27/h2-18H,29H2,1H3,(H2,30,32,33,35)/p+2
InChIKeyBETUSGJZYGHLFA-UHFFFAOYSA-P
MW462.56 g/mol
LogP4.80
Rot. Bonds6

About N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide

N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide (PubChem CID 59457962) has the molecular formula C28H26N6O+2 and a molecular weight of 462.56 g/mol. Its IUPAC name is N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
PubChem CID59457962
Molecular FormulaC28H26N6O+2
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC NameN-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
SMILESC[n+]1ccc(Nc2cccc(C(=O)Nc3ccc(Nc4cc[nH+]c5ccc(N)cc45)cc3)c2)cc1
InChIInChI=1S/C28H24N6O/c1-34-15-12-23(13-16-34)31-24-4-2-3-19(17-24)28(35)33-22-8-6-21(7-9-22)32-27-11-14-30-26-10-5-20(29)18-25(26)27/h2-18H,29H2,1H3,(H2,30,32,33,35)/p+2
InChIKeyBETUSGJZYGHLFA-UHFFFAOYSA-P
XLogP4.80
TPSA97.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide with MolForge

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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
4-[(7-aminoquinolin-4-yl)amino]-N-[3-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]benzamide
CID 24857954
2-amino-N-[4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]phenyl]-4-[(1-methylpyridin-1-ium-4-yl)amino]benzamide
CID 12998910
N-[2-amino-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide diiodide
CID 24845867
4-N-[3-methyl-4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-1-N-(1-methylpyridin-1-ium-4-yl)benzene-1,4-dicarboxamide
CID 174224437
N-[4-(3-acetylanilino)phenyl]-3,4-difluorobenzamide
CID 112988151
(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
1-[3-(4-aminoanilino)phenyl]ethanone
CID 82287829
2-N,6-N-bis[4-(4-aminoanilino)phenyl]naphthalene-2,6-dicarboxamide
CID 141400871
N-[4-(3-acetylanilino)phenyl]-3,4-dimethylbenzamide
CID 112988131
N-[4-(3-acetylanilino)phenyl]benzamide
CID 112988119

Frequently Asked Questions

What is the IUPAC name of N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide?
The IUPAC name of N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide (CID 59457962) is N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide.
What is the SMILES notation for N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide?
The canonical SMILES for N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide is C[n+]1ccc(Nc2cccc(C(=O)Nc3ccc(Nc4cc[nH+]c5ccc(N)cc45)cc3)c2)cc1.
What is the InChIKey of N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide?
The InChIKey is BETUSGJZYGHLFA-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H24N6O/c1-34-15-12-23(13-16-34)31-24-4-2-3-19(17-24)28(35)33-22-8-6-21(7-9-22)32-27-11-14-30-26-10-5-20(29)18-25(26)27/h2-18H,29H2,1H3,(H2,30,32,33,35)/p+2.
What are the key properties of N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide?
N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide has a molecular weight of 462.56 g/mol, XLogP of 4.80, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-aminoquinolin-1-ium-4-yl)amino]phenyl]-3-[(1-methylpyridin-1-ium-4-yl)amino]benzamide is sourced from PubChem (CID 59457962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).