[2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride

C40H66Cl2N2O4 — CID 44658210

IUPAC[2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride
SMILESCCCCOc1ccc(C(=O)C(CCC(C[NH+](CCC)CCC)C(=O)c2ccc(OCCCC)cc2)C[NH+](CCC)CCC)cc1.[Cl-].[Cl-]
InChIInChI=1S/C40H64N2O4.2ClH/c1-7-13-29-45-37-21-17-33(18-22-37)39(43)35(31-41(25-9-3)26-10-4)15-16-36(32-42(27-11-5)28-12-6)40(44)34-19-23-38(24-20-34)46-30-14-8-2;;/h17-24,35-36H,7-16,25-32H2,1-6H3;2*1H
InChIKeyYSDYLOUHCLTWDA-UHFFFAOYSA-N
MW709.88 g/mol
LogP0.54
Rot. Bonds27

About [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride

[2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride (PubChem CID 44658210) has the molecular formula C40H66Cl2N2O4 and a molecular weight of 709.88 g/mol. Its IUPAC name is [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride.

Molecular Properties

Compound Name[2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride
PubChem CID44658210
Molecular FormulaC40H66Cl2N2O4
Molecular Weight709.88 g/mol
Exact Mass708.44
IUPAC Name[2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride
SMILESCCCCOc1ccc(C(=O)C(CCC(C[NH+](CCC)CCC)C(=O)c2ccc(OCCCC)cc2)C[NH+](CCC)CCC)cc1.[Cl-].[Cl-]
InChIInChI=1S/C40H64N2O4.2ClH/c1-7-13-29-45-37-21-17-33(18-22-37)39(43)35(31-41(25-9-3)26-10-4)15-16-36(32-42(27-11-5)28-12-6)40(44)34-19-23-38(24-20-34)46-30-14-8-2;;/h17-24,35-36H,7-16,25-32H2,1-6H3;2*1H
InChIKeyYSDYLOUHCLTWDA-UHFFFAOYSA-N
XLogP0.54
TPSA61.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.88
LogP ≤ 50.54
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

[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
CID 44658399
2-ethyl-1-(4-propoxyphenyl)hexan-1-one
CID 114971018
2,2-dichloro-1-(4-pentoxyphenyl)ethanone
CID 82627435
(2S,5R)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-pentoxyphenyl)hexane-1,6-dione
CID 124862236
2-(4-butoxybenzoyl)propanedinitrile
CID 113225564
2-amino-1-(4-decoxyphenyl)propan-1-one
CID 19897003
2-methyl-1-(4-propoxyphenyl)propan-1-one
CID 595976
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435
diethyl-[2-(4-pentoxybenzoyl)oxyethyl]azanium chloride
CID 30179
5-amino-2-methyl-1-(4-propoxyphenyl)pentan-1-one
CID 116613497
(2S,7S)-2,7-bis[bis(2-chloroethyl)aminomethyl]-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 99659374
2,7-bis(azepan-1-ylmethyl)-1,8-bis(4-propoxyphenyl)octane-1,8-dione
CID 3078330

Frequently Asked Questions

What is the IUPAC name of [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride?
The IUPAC name of [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride (CID 44658210) is [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride.
What is the SMILES notation for [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride?
The canonical SMILES for [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride is CCCCOc1ccc(C(=O)C(CCC(C[NH+](CCC)CCC)C(=O)c2ccc(OCCCC)cc2)C[NH+](CCC)CCC)cc1.[Cl-].[Cl-].
What is the InChIKey of [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride?
The InChIKey is YSDYLOUHCLTWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H64N2O4.2ClH/c1-7-13-29-45-37-21-17-33(18-22-37)39(43)35(31-41(25-9-3)26-10-4)15-16-36(32-42(27-11-5)28-12-6)40(44)34-19-23-38(24-20-34)46-30-14-8-2;;/h17-24,35-36H,7-16,25-32H2,1-6H3;2*1H.
What are the key properties of [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride?
[2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride has a molecular weight of 709.88 g/mol, XLogP of 0.54, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butoxybenzoyl)-6-(4-butoxyphenyl)-5-[(dipropylazaniumyl)methyl]-6-oxohexyl]-dipropylazanium dichloride is sourced from PubChem (CID 44658210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).