[4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride

C21H26ClNO2 — CID 17037786

IUPAC[4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride
SMILESCCOC1=C(C[NH+](C)C)C(c2ccc(C)cc2)Oc2ccccc21.[Cl-]
InChIInChI=1S/C21H25NO2.ClH/c1-5-23-21-17-8-6-7-9-19(17)24-20(18(21)14-22(3)4)16-12-10-15(2)11-13-16;/h6-13,20H,5,14H2,1-4H3;1H
InChIKeyNBBUTCRJEGHXGB-UHFFFAOYSA-N
MW359.90 g/mol
LogP0.02
Rot. Bonds5

About [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride

[4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride (PubChem CID 17037786) has the molecular formula C21H26ClNO2 and a molecular weight of 359.90 g/mol. Its IUPAC name is [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride.

Molecular Properties

Compound Name[4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride
PubChem CID17037786
Molecular FormulaC21H26ClNO2
Molecular Weight359.90 g/mol
Exact Mass359.17
IUPAC Name[4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride
SMILESCCOC1=C(C[NH+](C)C)C(c2ccc(C)cc2)Oc2ccccc21.[Cl-]
InChIInChI=1S/C21H25NO2.ClH/c1-5-23-21-17-8-6-7-9-19(17)24-20(18(21)14-22(3)4)16-12-10-15(2)11-13-16;/h6-13,20H,5,14H2,1-4H3;1H
InChIKeyNBBUTCRJEGHXGB-UHFFFAOYSA-N
XLogP0.02
TPSA22.90 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride?
The IUPAC name of [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride (CID 17037786) is [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride.
What is the SMILES notation for [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride?
The canonical SMILES for [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride is CCOC1=C(C[NH+](C)C)C(c2ccc(C)cc2)Oc2ccccc21.[Cl-].
What is the InChIKey of [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride?
The InChIKey is NBBUTCRJEGHXGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2.ClH/c1-5-23-21-17-8-6-7-9-19(17)24-20(18(21)14-22(3)4)16-12-10-15(2)11-13-16;/h6-13,20H,5,14H2,1-4H3;1H.
What are the key properties of [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride?
[4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride has a molecular weight of 359.90 g/mol, XLogP of 0.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-2-(4-methylphenyl)-2H-chromen-3-yl]methyl-dimethylazanium chloride is sourced from PubChem (CID 17037786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).