dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium

C24H26N2O2+2 — CID 9256692

IUPACdimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
SMILESC[NH+](C)[C@H](C[NH2+]Cc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1
InChIInChI=1S/C24H24N2O2/c1-26(2)21(18-9-4-3-5-10-18)16-25-15-19-14-23(27)28-22-13-12-17-8-6-7-11-20(17)24(19)22/h3-14,21,25H,15-16H2,1-2H3/p+2/t21-/m1/s1
InChIKeyJECOGGDVZMAMTF-OAQYLSRUSA-P
MW374.48 g/mol
LogP1.90
Rot. Bonds6

About dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium

dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium (PubChem CID 9256692) has the molecular formula C24H26N2O2+2 and a molecular weight of 374.48 g/mol. Its IUPAC name is dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium.

Molecular Properties

Compound Namedimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
PubChem CID9256692
Molecular FormulaC24H26N2O2+2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Namedimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
SMILESC[NH+](C)[C@H](C[NH2+]Cc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1
InChIInChI=1S/C24H24N2O2/c1-26(2)21(18-9-4-3-5-10-18)16-25-15-19-14-23(27)28-22-13-12-17-8-6-7-11-20(17)24(19)22/h3-14,21,25H,15-16H2,1-2H3/p+2/t21-/m1/s1
InChIKeyJECOGGDVZMAMTF-OAQYLSRUSA-P
XLogP1.90
TPSA51.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
CID 9263009
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8772091
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
(3-oxobenzo[f]chromen-1-yl)methyl-pentan-3-ylazanium
CID 9265625
[(1R)-1-(furan-2-yl)ethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8919746
2-(2-fluorophenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9258156
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
2-(3,4-dimethoxyphenyl)ethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9256464
1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9265729
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912

Frequently Asked Questions

What is the IUPAC name of dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium?
The IUPAC name of dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium (CID 9256692) is dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium.
What is the SMILES notation for dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium?
The canonical SMILES for dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium is C[NH+](C)[C@H](C[NH2+]Cc1cc(=O)oc2ccc3ccccc3c12)c1ccccc1.
What is the InChIKey of dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium?
The InChIKey is JECOGGDVZMAMTF-OAQYLSRUSA-P. The full InChI is InChI=1S/C24H24N2O2/c1-26(2)21(18-9-4-3-5-10-18)16-25-15-19-14-23(27)28-22-13-12-17-8-6-7-11-20(17)24(19)22/h3-14,21,25H,15-16H2,1-2H3/p+2/t21-/m1/s1.
What are the key properties of dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium?
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium has a molecular weight of 374.48 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium is sourced from PubChem (CID 9256692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).