diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium

C17H22NO3+ — CID 6078864

IUPACdiethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
SMILESCC[NH+](CC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C17H21NO3/c1-3-18(4-2)10-14-15(19)9-8-12-11-6-5-7-13(11)17(20)21-16(12)14/h8-9,19H,3-7,10H2,1-2H3/p+1
InChIKeyCWSLBSAUYNSGBB-UHFFFAOYSA-O
MW288.37 g/mol
LogP1.41
Rot. Bonds4

About diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium

diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium (PubChem CID 6078864) has the molecular formula C17H22NO3+ and a molecular weight of 288.37 g/mol. Its IUPAC name is diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium.

Molecular Properties

Compound Namediethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
PubChem CID6078864
Molecular FormulaC17H22NO3+
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Namediethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium
SMILESCC[NH+](CC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3
InChIInChI=1S/C17H21NO3/c1-3-18(4-2)10-14-15(19)9-8-12-11-6-5-7-13(11)17(20)21-16(12)14/h8-9,19H,3-7,10H2,1-2H3/p+1
InChIKeyCWSLBSAUYNSGBB-UHFFFAOYSA-O
XLogP1.41
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl-dimethylazanium
CID 6984327
(2-chloro-3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methyl-diethylazanium
CID 7116067
6-[(dibutylazaniumyl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665979
(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
CID 7076001
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]propanoic acid
CID 5413023
(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
CID 40646841
7-hydroxy-6-[(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 71754427
7-hydroxy-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one;hydrochloride
CID 52995373
4-[(diethylazaniumyl)methyl]-6-oxobenzo[c]chromen-3-olate
CID 3452918
(2S)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylazaniumyl]-3-phenylpropanoate
CID 7081409
6-[(2-ethylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665035
6-[(2-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-olate
CID 44665923

Frequently Asked Questions

What is the IUPAC name of diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium?
The IUPAC name of diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium (CID 6078864) is diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium.
What is the SMILES notation for diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium?
The canonical SMILES for diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium is CC[NH+](CC)Cc1c(O)ccc2c3c(c(=O)oc12)CCC3.
What is the InChIKey of diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium?
The InChIKey is CWSLBSAUYNSGBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H21NO3/c1-3-18(4-2)10-14-15(19)9-8-12-11-6-5-7-13(11)17(20)21-16(12)14/h8-9,19H,3-7,10H2,1-2H3/p+1.
What are the key properties of diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium?
diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium has a molecular weight of 288.37 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(7-hydroxy-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-6-yl)methyl]azanium is sourced from PubChem (CID 6078864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).