[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium

C25H28N2O3+2 — CID 9263009

IUPAC[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](C[NH2+]Cc2cc(=O)oc3ccc4ccccc4c23)[NH+](C)C)c1
InChIInChI=1S/C25H26N2O3/c1-27(2)22(18-8-6-9-20(13-18)29-3)16-26-15-19-14-24(28)30-23-12-11-17-7-4-5-10-21(17)25(19)23/h4-14,22,26H,15-16H2,1-3H3/p+2/t22-/m1/s1
InChIKeyFUVAQEUYJJRBBW-JOCHJYFZSA-P
MW404.51 g/mol
LogP1.90
Rot. Bonds7

About [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium

[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium (PubChem CID 9263009) has the molecular formula C25H28N2O3+2 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
PubChem CID9263009
Molecular FormulaC25H28N2O3+2
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](C[NH2+]Cc2cc(=O)oc3ccc4ccccc4c23)[NH+](C)C)c1
InChIInChI=1S/C25H26N2O3/c1-27(2)22(18-8-6-9-20(13-18)29-3)16-26-15-19-14-24(28)30-23-12-11-17-7-4-5-10-21(17)25(19)23/h4-14,22,26H,15-16H2,1-3H3/p+2/t22-/m1/s1
InChIKeyFUVAQEUYJJRBBW-JOCHJYFZSA-P
XLogP1.90
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9263032
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
[(1R)-2-[(2-benzo[e][1]benzofuran-1-ylacetyl)amino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 8795869
2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9256464
[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8772091
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
2-(2-fluorophenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9258156
[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9450739
[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8919746

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium?
The IUPAC name of [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium (CID 9263009) is [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium is COc1cccc([C@@H](C[NH2+]Cc2cc(=O)oc3ccc4ccccc4c23)[NH+](C)C)c1.
What is the InChIKey of [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium?
The InChIKey is FUVAQEUYJJRBBW-JOCHJYFZSA-P. The full InChI is InChI=1S/C25H26N2O3/c1-27(2)22(18-8-6-9-20(13-18)29-3)16-26-15-19-14-24(28)30-23-12-11-17-7-4-5-10-21(17)25(19)23/h4-14,22,26H,15-16H2,1-3H3/p+2/t22-/m1/s1.
What are the key properties of [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium?
[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium has a molecular weight of 404.51 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium is sourced from PubChem (CID 9263009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).