7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

C23H22N3O+ — CID 7106312

IUPAC7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESCCc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C23H21N3O/c1-2-16-8-10-18(11-9-16)21(26-20-7-3-4-14-24-20)19-13-12-17-6-5-15-25-22(17)23(19)27/h3-15,21,27H,2H2,1H3,(H,24,26)/p+1/t21-/m0/s1
InChIKeyGKKHBDOWRWTQKO-NRFANRHFSA-O
MW356.45 g/mol
LogP4.52
Rot. Bonds5

About 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol

7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (PubChem CID 7106312) has the molecular formula C23H22N3O+ and a molecular weight of 356.45 g/mol. Its IUPAC name is 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
PubChem CID7106312
Molecular FormulaC23H22N3O+
Molecular Weight356.45 g/mol
Exact Mass356.18
IUPAC Name7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
SMILESCCc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1
InChIInChI=1S/C23H21N3O/c1-2-16-8-10-18(11-9-16)21(26-20-7-3-4-14-24-20)19-13-12-17-6-5-15-25-22(17)23(19)27/h3-15,21,27H,2H2,1H3,(H,24,26)/p+1/t21-/m0/s1
InChIKeyGKKHBDOWRWTQKO-NRFANRHFSA-O
XLogP4.52
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(R)-(4-chlorophenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 6980884
7-[(S)-(4-ethylphenyl)-(pyridin-2-ylamino)methyl]quinolin-8-ol
CID 1222215
7-[(S)-(4-propan-2-yloxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 7012634
7-[pyridin-1-ium-3-yl-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol
CID 4196680
7-[(4-ethylphenyl)-[(4-methyl-2-pyridinyl)amino]methyl]quinolin-8-ol
CID 2906981
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-[(S)-[(4-methylpyridin-1-ium-2-yl)amino]-[4-(trifluoromethyl)phenyl]methyl]quinolin-8-ol
CID 7025586
7-[(3-ethoxy-4-methoxyphenyl)-[(4-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
CID 6009252
ethyl 4-[anilino-(8-hydroxyquinolin-7-yl)methyl]benzoate
CID 23851621
7-[(S)-(3-fluorophenyl)-[(6-methylpyridin-1-ium-2-yl)amino]methyl]quinolin-8-ol
CID 7012652

Frequently Asked Questions

What is the IUPAC name of 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The IUPAC name of 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol (CID 7106312) is 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol.
What is the SMILES notation for 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The canonical SMILES for 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is CCc1ccc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc1.
What is the InChIKey of 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
The InChIKey is GKKHBDOWRWTQKO-NRFANRHFSA-O. The full InChI is InChI=1S/C23H21N3O/c1-2-16-8-10-18(11-9-16)21(26-20-7-3-4-14-24-20)19-13-12-17-6-5-15-25-22(17)23(19)27/h3-15,21,27H,2H2,1H3,(H,24,26)/p+1/t21-/m0/s1.
What are the key properties of 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol?
7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol has a molecular weight of 356.45 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(S)-(4-ethylphenyl)-(pyridin-1-ium-2-ylamino)methyl]quinolin-8-ol is sourced from PubChem (CID 7106312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).