4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one

C28H28N2O6S — CID 87648894

IUPAC4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
SMILESC=CC[n+]1ccc(-c2cc3ccc(N4CCOCC4)cc3oc2=O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H21N2O3.C7H8O3S/c1-2-7-22-8-5-16(6-9-22)19-14-17-3-4-18(15-20(17)26-21(19)24)23-10-12-25-13-11-23;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8-9,14-15H,1,7,10-13H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFZRUVYOQWAGEMG-UHFFFAOYSA-M
MW520.61 g/mol
LogP3.67
Rot. Bonds5

About 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one

4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one (PubChem CID 87648894) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one.

Molecular Properties

Compound Name4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
PubChem CID87648894
Molecular FormulaC28H28N2O6S
Molecular Weight520.61 g/mol
Exact Mass520.17
IUPAC Name4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one
SMILESC=CC[n+]1ccc(-c2cc3ccc(N4CCOCC4)cc3oc2=O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C21H21N2O3.C7H8O3S/c1-2-7-22-8-5-16(6-9-22)19-14-17-3-4-18(15-20(17)26-21(19)24)23-10-12-25-13-11-23;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8-9,14-15H,1,7,10-13H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyFZRUVYOQWAGEMG-UHFFFAOYSA-M
XLogP3.67
TPSA103.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.61
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one?
The IUPAC name of 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one (CID 87648894) is 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one.
What is the SMILES notation for 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one?
The canonical SMILES for 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one is C=CC[n+]1ccc(-c2cc3ccc(N4CCOCC4)cc3oc2=O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one?
The InChIKey is FZRUVYOQWAGEMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2O3.C7H8O3S/c1-2-7-22-8-5-16(6-9-22)19-14-17-3-4-18(15-20(17)26-21(19)24)23-10-12-25-13-11-23;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,8-9,14-15H,1,7,10-13H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one?
4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one has a molecular weight of 520.61 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;7-morpholin-4-yl-3-(1-prop-2-enylpyridin-1-ium-4-yl)chromen-2-one is sourced from PubChem (CID 87648894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).