7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

C20H18N4O+2 — CID 4196680

IUPAC7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESOc1c(C(Nc2cccc[nH+]2)c2ccc[nH+]c2)ccc2cccnc12
InChIInChI=1S/C20H16N4O/c25-20-16(9-8-14-5-4-12-23-19(14)20)18(15-6-3-10-21-13-15)24-17-7-1-2-11-22-17/h1-13,18,25H,(H,22,24)/p+2
InChIKeyGQODCZOMDGLLAB-UHFFFAOYSA-P
MW330.39 g/mol
LogP2.77
Rot. Bonds4

About 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (PubChem CID 4196680) has the molecular formula C20H18N4O+2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
PubChem CID4196680
Molecular FormulaC20H18N4O+2
Molecular Weight330.39 g/mol
Exact Mass330.15
IUPAC Name7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESOc1c(C(Nc2cccc[nH+]2)c2ccc[nH+]c2)ccc2cccnc12
InChIInChI=1S/C20H16N4O/c25-20-16(9-8-14-5-4-12-23-19(14)20)18(15-6-3-10-21-13-15)24-17-7-1-2-11-22-17/h1-13,18,25H,(H,22,24)/p+2
InChIKeyGQODCZOMDGLLAB-UHFFFAOYSA-P
XLogP2.77
TPSA73.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol with MolForge

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Related Compounds

7-[(2-hydroxyanilino)-pyridin-1-ium-3-ylmethyl]quinolin-8-ol
CID 4130528
7-[(R)-(4-chlorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 6980884
7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7106312
7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7012634
7-[(pyridin-1-ium-2-ylamino)-thiophen-2-ylmethyl]quinolin-8-ol
CID 3625041
7-[(S)-(3-bromo-4,5-dimethoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7118139
7-[[(6-methylpyridin-1-ium-2-yl)amino]-pyridin-1-ium-4-ylmethyl]quinolin-8-ol
CID 3642270
7-[(2-hydroxyanilino)-pyridin-3-ylmethyl]quinolin-8-ol
CID 4130526
7-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 7025586
7-[(S)-(3-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
CID 7012652
7-[(R)-[(3-hydroxypyridin-1-ium-2-yl)amino]-(4-nitrophenyl)methyl]quinolin-8-ol
CID 7808519
7-[(R)-(2,6-dichlorophenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
CID 7031422

Frequently Asked Questions

What is the IUPAC name of 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (CID 4196680) is 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is Oc1c(C(Nc2cccc[nH+]2)c2ccc[nH+]c2)ccc2cccnc12.
What is the InChIKey of 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The InChIKey is GQODCZOMDGLLAB-UHFFFAOYSA-P. The full InChI is InChI=1S/C20H16N4O/c25-20-16(9-8-14-5-4-12-23-19(14)20)18(15-6-3-10-21-13-15)24-17-7-1-2-11-22-17/h1-13,18,25H,(H,22,24)/p+2.
What are the key properties of 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol has a molecular weight of 330.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 4196680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).