[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium

C22H28N2O4+2 — CID 9262912

IUPAC[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc2c(C[NH2+]C[C@H](c3ccccc3OC)[NH+](C)C)cc(=O)oc2c1
InChIInChI=1S/C22H26N2O4/c1-24(2)19(18-7-5-6-8-20(18)27-4)14-23-13-15-11-22(25)28-21-12-16(26-3)9-10-17(15)21/h5-12,19,23H,13-14H2,1-4H3/p+2/t19-/m1/s1
InChIKeyLEHAVNLJYWTTIH-LJQANCHMSA-P
MW384.48 g/mol
LogP0.76
Rot. Bonds8

About [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 9262912) has the molecular formula C22H28N2O4+2 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID9262912
Molecular FormulaC22H28N2O4+2
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc2c(C[NH2+]C[C@H](c3ccccc3OC)[NH+](C)C)cc(=O)oc2c1
InChIInChI=1S/C22H26N2O4/c1-24(2)19(18-7-5-6-8-20(18)27-4)14-23-13-15-11-22(25)28-21-12-16(26-3)9-10-17(15)21/h5-12,19,23H,13-14H2,1-4H3/p+2/t19-/m1/s1
InChIKeyLEHAVNLJYWTTIH-LJQANCHMSA-P
XLogP0.76
TPSA69.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262944
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
7-methoxy-4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]chromen-2-one
CID 55628357
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235
2-(4-ethoxyphenoxy)ethyl-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9436663
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
CID 9263009
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9263032
(7-methoxy-2-oxochromen-4-yl)methyl-(2-pyrrolidin-1-ium-1-ylethyl)azanium
CID 8749929
[(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 [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (CID 9262912) is [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is COc1ccc2c(C[NH2+]C[C@H](c3ccccc3OC)[NH+](C)C)cc(=O)oc2c1.
What is the InChIKey of [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is LEHAVNLJYWTTIH-LJQANCHMSA-P. The full InChI is InChI=1S/C22H26N2O4/c1-24(2)19(18-7-5-6-8-20(18)27-4)14-23-13-15-11-22(25)28-21-12-16(26-3)9-10-17(15)21/h5-12,19,23H,13-14H2,1-4H3/p+2/t19-/m1/s1.
What are the key properties of [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 384.48 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 9262912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).