8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate

C26H25NO5 — CID 44664474

IUPAC8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
SMILESCc1c([O-])c(C[NH+]2CCCC(C)C2)cc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12
InChIInChI=1S/C26H25NO5/c1-15-6-5-9-27(13-15)14-18-11-20-19(12-23(28)32-25(20)16(2)24(18)29)21-10-17-7-3-4-8-22(17)31-26(21)30/h3-4,7-8,10-12,15,29H,5-6,9,13-14H2,1-2H3
InChIKeyBKKAOFOFKUVIMN-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.76
Rot. Bonds3

About 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate

8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate (PubChem CID 44664474) has the molecular formula C26H25NO5 and a molecular weight of 431.49 g/mol. Its IUPAC name is 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate.

Molecular Properties

Compound Name8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
PubChem CID44664474
Molecular FormulaC26H25NO5
Molecular Weight431.49 g/mol
Exact Mass431.17
IUPAC Name8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate
SMILESCc1c([O-])c(C[NH+]2CCCC(C)C2)cc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12
InChIInChI=1S/C26H25NO5/c1-15-6-5-9-27(13-15)14-18-11-20-19(12-23(28)32-25(20)16(2)24(18)29)21-10-17-7-3-4-8-22(17)31-26(21)30/h3-4,7-8,10-12,15,29H,5-6,9,13-14H2,1-2H3
InChIKeyBKKAOFOFKUVIMN-UHFFFAOYSA-N
XLogP2.76
TPSA87.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate?
The IUPAC name of 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate (CID 44664474) is 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate.
What is the SMILES notation for 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate?
The canonical SMILES for 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate is Cc1c([O-])c(C[NH+]2CCCC(C)C2)cc2c(-c3cc4ccccc4oc3=O)cc(=O)oc12.
What is the InChIKey of 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate?
The InChIKey is BKKAOFOFKUVIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5/c1-15-6-5-9-27(13-15)14-18-11-20-19(12-23(28)32-25(20)16(2)24(18)29)21-10-17-7-3-4-8-22(17)31-26(21)30/h3-4,7-8,10-12,15,29H,5-6,9,13-14H2,1-2H3.
What are the key properties of 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate?
8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate has a molecular weight of 431.49 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-6-[(3-methylpiperidin-1-ium-1-yl)methyl]-2-oxo-4-(2-oxochromen-3-yl)chromen-7-olate is sourced from PubChem (CID 44664474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).