5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol

C26H24NO2+ — CID 170899065

IUPAC5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
SMILESCC[n+]1ccc(/C=C/C2=C3Oc4cc(O)ccc4C=C3CCC2)c2ccccc21
InChIInChI=1S/C26H23NO2/c1-2-27-15-14-18(23-8-3-4-9-24(23)27)10-11-19-6-5-7-21-16-20-12-13-22(28)17-25(20)29-26(19)21/h3-4,8-17H,2,5-7H2,1H3/p+1
InChIKeyYTTXFRKKXYMNMN-UHFFFAOYSA-O
MW382.48 g/mol
LogP5.78
Rot. Bonds3

About 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol

5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol (PubChem CID 170899065) has the molecular formula C26H24NO2+ and a molecular weight of 382.48 g/mol. Its IUPAC name is 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol.

Molecular Properties

Compound Name5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
PubChem CID170899065
Molecular FormulaC26H24NO2+
Molecular Weight382.48 g/mol
Exact Mass382.18
IUPAC Name5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
SMILESCC[n+]1ccc(/C=C/C2=C3Oc4cc(O)ccc4C=C3CCC2)c2ccccc21
InChIInChI=1S/C26H23NO2/c1-2-27-15-14-18(23-8-3-4-9-24(23)27)10-11-19-6-5-7-21-16-20-12-13-22(28)17-25(20)29-26(19)21/h3-4,8-17H,2,5-7H2,1H3/p+1
InChIKeyYTTXFRKKXYMNMN-UHFFFAOYSA-O
XLogP5.78
TPSA33.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.78
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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Related Compounds

5-[2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol
CID 138108643
1-ethyl-3,3-dimethyl-2-[(E)-2-(6-prop-2-ynoxy-2,3-dihydro-1H-xanthen-4-yl)ethenyl]indol-1-ium
CID 71569880
benzene;bis(1-ethyl-4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium);diperchlorate
CID 139093941
1,3,3-trimethyl-2-[(E)-2-[6-[(2-methylpropan-2-yl)oxy]-2,3-dihydro-1H-xanthen-4-yl]ethenyl]indol-1-ium
CID 138751208
N-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-N-phenylacetamide iodide
CID 6453313
4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine
CID 173497507
(2Z)-3-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-oxazolidine
CID 59953995
[4-[[2-chloro-5-[2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-yl]oxymethyl]phenyl]-hydroxyborinate
CID 171318919
(2Z)-3-ethyl-2-[(2Z,4E)-5-(1-ethylquinolin-1-ium-4-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzoxazole
CID 59929357
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102
(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
CID 56845169
3-ethyl-2-[5-(1-ethylquinolin-1-ium-4-yl)penta-2,4-dienylidene]-5,6-dimethyl-1,3-benzothiazole
CID 73189044

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol?
The IUPAC name of 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol (CID 170899065) is 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol.
What is the SMILES notation for 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol?
The canonical SMILES for 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol is CC[n+]1ccc(/C=C/C2=C3Oc4cc(O)ccc4C=C3CCC2)c2ccccc21.
What is the InChIKey of 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol?
The InChIKey is YTTXFRKKXYMNMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H23NO2/c1-2-27-15-14-18(23-8-3-4-9-24(23)27)10-11-19-6-5-7-21-16-20-12-13-22(28)17-25(20)29-26(19)21/h3-4,8-17H,2,5-7H2,1H3/p+1.
What are the key properties of 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol?
5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol has a molecular weight of 382.48 g/mol, XLogP of 5.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-7,8-dihydro-6H-xanthen-3-ol is sourced from PubChem (CID 170899065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).