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

C23H30N2O3+2 — CID 9262944

IUPAC[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCCc1ccc2c(C[NH2+]C[C@H](c3ccccc3OC)[NH+](C)C)cc(=O)oc2c1
InChIInChI=1S/C23H28N2O3/c1-5-16-10-11-18-17(13-23(26)28-22(18)12-16)14-24-15-20(25(2)3)19-8-6-7-9-21(19)27-4/h6-13,20,24H,5,14-15H2,1-4H3/p+2/t20-/m1/s1
InChIKeyCZTLVZBECIPHEZ-HXUWFJFHSA-P
MW382.50 g/mol
LogP1.31
Rot. Bonds8

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

[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 9262944) has the molecular formula C23H30N2O3+2 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID9262944
Molecular FormulaC23H30N2O3+2
Molecular Weight382.50 g/mol
Exact Mass382.22
IUPAC Name[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
SMILESCCc1ccc2c(C[NH2+]C[C@H](c3ccccc3OC)[NH+](C)C)cc(=O)oc2c1
InChIInChI=1S/C23H28N2O3/c1-5-16-10-11-18-17(13-23(26)28-22(18)12-16)14-24-15-20(25(2)3)19-8-6-7-9-21(19)27-4/h6-13,20,24H,5,14-15H2,1-4H3/p+2/t20-/m1/s1
InChIKeyCZTLVZBECIPHEZ-HXUWFJFHSA-P
XLogP1.31
TPSA60.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 51.31
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-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(furan-2-yl)ethyl]-dimethylazanium
CID 9255953
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9256103
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
(7-ethyl-2-oxochromen-4-yl)methyl-[2-(4-methoxyphenyl)ethyl]azanium
CID 9256303
(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 9256874
(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl-[(2-methoxyphenyl)methyl]azanium
CID 9256508
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18228106
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
7-ethyl-4-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]chromen-2-one
CID 9436274

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium (CID 9262944) is [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is CCc1ccc2c(C[NH2+]C[C@H](c3ccccc3OC)[NH+](C)C)cc(=O)oc2c1.
What is the InChIKey of [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is CZTLVZBECIPHEZ-HXUWFJFHSA-P. The full InChI is InChI=1S/C23H28N2O3/c1-5-16-10-11-18-17(13-23(26)28-22(18)12-16)14-24-15-20(25(2)3)19-8-6-7-9-21(19)27-4/h6-13,20,24H,5,14-15H2,1-4H3/p+2/t20-/m1/s1.
What are the key properties of [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 382.50 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 9262944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).