[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium

C23H30N2O3+2 — CID 9263032

IUPAC[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](C[NH2+]Cc2cc(=O)oc3c(C)c(C)ccc23)[NH+](C)C)c1
InChIInChI=1S/C23H28N2O3/c1-15-9-10-20-18(12-22(26)28-23(20)16(15)2)13-24-14-21(25(3)4)17-7-6-8-19(11-17)27-5/h6-12,21,24H,13-14H2,1-5H3/p+2/t21-/m1/s1
InChIKeyLINOPBVRIWTCKI-OAQYLSRUSA-P
MW382.50 g/mol
LogP1.37
Rot. Bonds7

About [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 9263032) has the molecular formula C23H30N2O3+2 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID9263032
Molecular FormulaC23H30N2O3+2
Molecular Weight382.50 g/mol
Exact Mass382.22
IUPAC Name[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1cccc([C@@H](C[NH2+]Cc2cc(=O)oc3c(C)c(C)ccc23)[NH+](C)C)c1
InChIInChI=1S/C23H28N2O3/c1-15-9-10-20-18(12-22(26)28-23(20)16(15)2)13-24-14-21(25(3)4)17-7-6-8-19(11-17)27-5/h6-12,21,24H,13-14H2,1-5H3/p+2/t21-/m1/s1
InChIKeyLINOPBVRIWTCKI-OAQYLSRUSA-P
XLogP1.37
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
[(1S)-1-(3-methoxyphenyl)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]ethyl]-dimethylazanium
CID 9263009
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[2-(4-ethoxyphenoxy)ethyl]azanium
CID 9436669
(2,4-dimethoxyphenyl)methyl-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 2689355
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
CID 9256570
7,8-dimethyl-4-(phenoxymethyl)chromen-2-one
CID 7818186
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
[(1S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylazaniumyl)-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9450739
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(3-methoxyphenyl)methyl]azanium
CID 7590165

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium (CID 9263032) is [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium is COc1cccc([C@@H](C[NH2+]Cc2cc(=O)oc3c(C)c(C)ccc23)[NH+](C)C)c1.
What is the InChIKey of [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is LINOPBVRIWTCKI-OAQYLSRUSA-P. The full InChI is InChI=1S/C23H28N2O3/c1-15-9-10-20-18(12-22(26)28-23(20)16(15)2)13-24-14-21(25(3)4)17-7-6-8-19(11-17)27-5/h6-12,21,24H,13-14H2,1-5H3/p+2/t21-/m1/s1.
What are the key properties of [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 382.50 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 9263032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).