(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium

C20H22NO3+ — CID 7590165

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium
SMILESCOc1cccc(C[NH2+]Cc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C20H21NO3/c1-13-7-18-16(10-20(22)24-19(18)8-14(13)2)12-21-11-15-5-4-6-17(9-15)23-3/h4-10,21H,11-12H2,1-3H3/p+1
InChIKeyMVTAMOZITDNBJM-UHFFFAOYSA-O
MW324.40 g/mol
LogP2.68
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium (PubChem CID 7590165) has the molecular formula C20H22NO3+ and a molecular weight of 324.40 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium
PubChem CID7590165
Molecular FormulaC20H22NO3+
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium
SMILESCOc1cccc(C[NH2+]Cc2cc(=O)oc3cc(C)c(C)cc23)c1
InChIInChI=1S/C20H21NO3/c1-13-7-18-16(10-20(22)24-19(18)8-14(13)2)12-21-11-15-5-4-6-17(9-15)23-3/h4-10,21H,11-12H2,1-3H3/p+1
InChIKeyMVTAMOZITDNBJM-UHFFFAOYSA-O
XLogP2.68
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2656756
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 9256508
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenylethyl)azanium
CID 7590079
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-[(3-chlorophenoxy)methyl]-6,7-dimethylchromen-2-one
CID 7858868
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium (CID 7590165) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium is COc1cccc(C[NH2+]Cc2cc(=O)oc3cc(C)c(C)cc23)c1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium?
The InChIKey is MVTAMOZITDNBJM-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21NO3/c1-13-7-18-16(10-20(22)24-19(18)8-14(13)2)12-21-11-15-5-4-6-17(9-15)23-3/h4-10,21H,11-12H2,1-3H3/p+1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium has a molecular weight of 324.40 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 7590165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).