6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate

C21H29NO3 — CID 44665979

IUPAC6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
SMILESCCCC[NH+](CCCC)Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C21H29NO3/c1-3-5-12-22(13-6-4-2)14-18-19(23)11-10-16-15-8-7-9-17(15)21(24)25-20(16)18/h10-11,23H,3-9,12-14H2,1-2H3
InChIKeyCGVJGBMMZOCHCU-UHFFFAOYSA-N
MW343.47 g/mol
LogP2.34
Rot. Bonds8

About 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate

6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate (PubChem CID 44665979) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate.

Molecular Properties

Compound Name6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
PubChem CID44665979
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
SMILESCCCC[NH+](CCCC)Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C21H29NO3/c1-3-5-12-22(13-6-4-2)14-18-19(23)11-10-16-15-8-7-9-17(15)21(24)25-20(16)18/h10-11,23H,3-9,12-14H2,1-2H3
InChIKeyCGVJGBMMZOCHCU-UHFFFAOYSA-N
XLogP2.34
TPSA57.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The IUPAC name of 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate (CID 44665979) is 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate.
What is the SMILES notation for 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The canonical SMILES for 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate is CCCC[NH+](CCCC)Cc1c([O-])ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
The InChIKey is CGVJGBMMZOCHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3/c1-3-5-12-22(13-6-4-2)14-18-19(23)11-10-16-15-8-7-9-17(15)21(24)25-20(16)18/h10-11,23H,3-9,12-14H2,1-2H3.
What are the key properties of 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate?
6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate has a molecular weight of 343.47 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate is sourced from PubChem (CID 44665979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).