7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol

C23H21N2O+ — CID 135483953

IUPAC7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
SMILESCc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1
InChIInChI=1S/C23H20N2O/c1-15-6-11-21-17(13-15)7-9-19(25(21)3)10-8-18-14-16(2)20-5-4-12-24-22(20)23(18)26/h4-14H,1-3H3/p+1
InChIKeyBKZBDFLHSRXTPU-UHFFFAOYSA-O
MW341.43 g/mol
LogP4.71
Rot. Bonds2

About 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol

7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol (PubChem CID 135483953) has the molecular formula C23H21N2O+ and a molecular weight of 341.43 g/mol. Its IUPAC name is 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol.

Molecular Properties

Compound Name7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
PubChem CID135483953
Molecular FormulaC23H21N2O+
Molecular Weight341.43 g/mol
Exact Mass341.16
IUPAC Name7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol
SMILESCc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1
InChIInChI=1S/C23H20N2O/c1-15-6-11-21-17(13-15)7-9-19(25(21)3)10-8-18-14-16(2)20-5-4-12-24-22(20)23(18)26/h4-14H,1-3H3/p+1
InChIKeyBKZBDFLHSRXTPU-UHFFFAOYSA-O
XLogP4.71
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol?
The IUPAC name of 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol (CID 135483953) is 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol.
What is the SMILES notation for 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol?
The canonical SMILES for 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol is Cc1ccc2c(ccc(/C=C/c3cc(C)c4cccnc4c3O)[n+]2C)c1.
What is the InChIKey of 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol?
The InChIKey is BKZBDFLHSRXTPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H20N2O/c1-15-6-11-21-17(13-15)7-9-19(25(21)3)10-8-18-14-16(2)20-5-4-12-24-22(20)23(18)26/h4-14H,1-3H3/p+1.
What are the key properties of 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol?
7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol has a molecular weight of 341.43 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(1,6-dimethylquinolin-1-ium-2-yl)ethenyl]-5-methylquinolin-8-ol is sourced from PubChem (CID 135483953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).