[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium

C21H25ClN2O2+2 — CID 9256697

IUPAC[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C[C@@H](c3ccccc3)[NH+](C)C)c2cc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-14-9-20-17(11-18(14)22)16(10-21(25)26-20)12-23-13-19(24(2)3)15-7-5-4-6-8-15/h4-11,19,23H,12-13H2,1-3H3/p+2/t19-/m0/s1
InChIKeyLYDPFQMYJAFURY-IBGZPJMESA-P
MW372.90 g/mol
LogP1.70
Rot. Bonds6

About [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium

[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium (PubChem CID 9256697) has the molecular formula C21H25ClN2O2+2 and a molecular weight of 372.90 g/mol. Its IUPAC name is [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
PubChem CID9256697
Molecular FormulaC21H25ClN2O2+2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C[C@@H](c3ccccc3)[NH+](C)C)c2cc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-14-9-20-17(11-18(14)22)16(10-21(25)26-20)12-23-13-19(24(2)3)15-7-5-4-6-8-15/h4-11,19,23H,12-13H2,1-3H3/p+2/t19-/m0/s1
InChIKeyLYDPFQMYJAFURY-IBGZPJMESA-P
XLogP1.70
TPSA51.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
CID 9263151
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
CID 9255903
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9437001
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9263032
[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
CID 9263009
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262944
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 9255953

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium?
The IUPAC name of [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium (CID 9256697) is [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium?
The canonical SMILES for [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium is Cc1cc2oc(=O)cc(C[NH2+]C[C@@H](c3ccccc3)[NH+](C)C)c2cc1Cl.
What is the InChIKey of [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium?
The InChIKey is LYDPFQMYJAFURY-IBGZPJMESA-P. The full InChI is InChI=1S/C21H23ClN2O2/c1-14-9-20-17(11-18(14)22)16(10-21(25)26-20)12-23-13-19(24(2)3)15-7-5-4-6-8-15/h4-11,19,23H,12-13H2,1-3H3/p+2/t19-/m0/s1.
What are the key properties of [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium?
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium has a molecular weight of 372.90 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium is sourced from PubChem (CID 9256697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).