bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride

C21H26ClNO4 — CID 11760996

IUPACbis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride
SMILESCOc1ccc(C(=O)CC[NH+](C)CCC(=O)c2ccc(OC)cc2)cc1.[Cl-]
InChIInChI=1S/C21H25NO4.ClH/c1-22(14-12-20(23)16-4-8-18(25-2)9-5-16)15-13-21(24)17-6-10-19(26-3)11-7-17;/h4-11H,12-15H2,1-3H3;1H
InChIKeyTUXCHIMPHAQMAL-UHFFFAOYSA-N
MW391.90 g/mol
LogP-0.93
Rot. Bonds10

About bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride

bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride (PubChem CID 11760996) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride.

Molecular Properties

Compound Namebis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride
PubChem CID11760996
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Namebis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride
SMILESCOc1ccc(C(=O)CC[NH+](C)CCC(=O)c2ccc(OC)cc2)cc1.[Cl-]
InChIInChI=1S/C21H25NO4.ClH/c1-22(14-12-20(23)16-4-8-18(25-2)9-5-16)15-13-21(24)17-6-10-19(26-3)11-7-17;/h4-11H,12-15H2,1-3H3;1H
InChIKeyTUXCHIMPHAQMAL-UHFFFAOYSA-N
XLogP-0.93
TPSA57.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,9-bis(4-methoxyphenyl)nonane-1,9-dione
CID 3499009
1-(4-methoxyphenyl)butan-1-one;hydrochloride
CID 162084347
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
4-amino-1-(4-methoxyphenyl)-4-methylpentan-1-one
CID 116571375
(2R)-2-amino-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 134819868
1-(4-methoxyphenyl)hex-4-yn-1-one
CID 104803009
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
1-(4-methoxyphenyl)-5-methylhex-4-en-1-one
CID 11160278
azane;2-bromo-1-(4-methoxyphenyl)ethanone
CID 118975954
3-butoxy-1-(4-methoxyphenyl)propan-1-one
CID 115002247
3-(2-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 13045747

Frequently Asked Questions

What is the IUPAC name of bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride?
The IUPAC name of bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride (CID 11760996) is bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride.
What is the SMILES notation for bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride?
The canonical SMILES for bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride is COc1ccc(C(=O)CC[NH+](C)CCC(=O)c2ccc(OC)cc2)cc1.[Cl-].
What is the InChIKey of bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride?
The InChIKey is TUXCHIMPHAQMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.ClH/c1-22(14-12-20(23)16-4-8-18(25-2)9-5-16)15-13-21(24)17-6-10-19(26-3)11-7-17;/h4-11H,12-15H2,1-3H3;1H.
What are the key properties of bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride?
bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride has a molecular weight of 391.90 g/mol, XLogP of -0.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(4-methoxyphenyl)-3-oxopropyl]-methylazanium chloride is sourced from PubChem (CID 11760996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).