[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride

C34H54Cl2N2O4 — CID 44658399

IUPAC[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
SMILESCCOc1ccc(C(=O)C(CCCCC(C[NH+](CC)CC)C(=O)c2ccc(OCC)cc2)C[NH+](CC)CC)cc1.[Cl-].[Cl-]
InChIInChI=1S/C34H52N2O4.2ClH/c1-7-35(8-2)25-29(33(37)27-17-21-31(22-18-27)39-11-5)15-13-14-16-30(26-36(9-3)10-4)34(38)28-19-23-32(24-20-28)40-12-6;;/h17-24,29-30H,7-16,25-26H2,1-6H3;2*1H
InChIKeyPPVBWOUHJAXQTP-UHFFFAOYSA-N
MW625.72 g/mol
LogP-1.80
Rot. Bonds21

About [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride

[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride (PubChem CID 44658399) has the molecular formula C34H54Cl2N2O4 and a molecular weight of 625.72 g/mol. Its IUPAC name is [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride.

Molecular Properties

Compound Name[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
PubChem CID44658399
Molecular FormulaC34H54Cl2N2O4
Molecular Weight625.72 g/mol
Exact Mass624.35
IUPAC Name[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
SMILESCCOc1ccc(C(=O)C(CCCCC(C[NH+](CC)CC)C(=O)c2ccc(OCC)cc2)C[NH+](CC)CC)cc1.[Cl-].[Cl-]
InChIInChI=1S/C34H52N2O4.2ClH/c1-7-35(8-2)25-29(33(37)27-17-21-31(22-18-27)39-11-5)15-13-14-16-30(26-36(9-3)10-4)34(38)28-19-23-32(24-20-28)40-12-6;;/h17-24,29-30H,7-16,25-26H2,1-6H3;2*1H
InChIKeyPPVBWOUHJAXQTP-UHFFFAOYSA-N
XLogP-1.80
TPSA61.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.72
LogP ≤ 5-1.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride
CID 44658210
2,5-bis[(dimethylamino)methyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3705952
2,5-bis(diethylaminomethyl)-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 3094843
[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium
CID 3983400
2-ethyl-1-(4-propoxyphenyl)hexan-1-one
CID 114971018
2,5-bis[bis(2-chloroethyl)aminomethyl]-1,6-bis(4-ethoxyphenyl)hexane-1,6-dione
CID 4872619
1-(4-ethoxyphenyl)-2-hydroxy-2-methylpropan-1-one
CID 18728715
4-(4-ethoxyphenyl)-2,3-dimethyl-4-oxobutanoic acid
CID 79414442
1,6-bis(4-ethoxyphenyl)-2,5-bis(morpholin-4-ium-4-ylmethyl)hexane-1,6-dione
CID 4555483
(2R,4R)-2,4-bis(azepan-1-ylmethyl)-1,5-bis(4-ethoxyphenyl)pentane-1,5-dione
CID 97292408
1-(4-ethoxyphenyl)-3-methyl-2-(methylamino)butan-1-one
CID 112512233
(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 99659374

Frequently Asked Questions

What is the IUPAC name of [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride?
The IUPAC name of [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride (CID 44658399) is [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride.
What is the SMILES notation for [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride?
The canonical SMILES for [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride is CCOc1ccc(C(=O)C(CCCCC(C[NH+](CC)CC)C(=O)c2ccc(OCC)cc2)C[NH+](CC)CC)cc1.[Cl-].[Cl-].
What is the InChIKey of [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride?
The InChIKey is PPVBWOUHJAXQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N2O4.2ClH/c1-7-35(8-2)25-29(33(37)27-17-21-31(22-18-27)39-11-5)15-13-14-16-30(26-36(9-3)10-4)34(38)28-19-23-32(24-20-28)40-12-6;;/h17-24,29-30H,7-16,25-26H2,1-6H3;2*1H.
What are the key properties of [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride?
[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride has a molecular weight of 625.72 g/mol, XLogP of -1.80, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride is sourced from PubChem (CID 44658399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).