[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium

C28H42N2O4+2 — CID 3983400

IUPAC[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium
SMILESCOc1ccc(C(=O)C(CCCCC(C[NH+](C)C)C(=O)c2ccc(OC)cc2)C[NH+](C)C)cc1
InChIInChI=1S/C28H40N2O4/c1-29(2)19-23(27(31)21-11-15-25(33-5)16-12-21)9-7-8-10-24(20-30(3)4)28(32)22-13-17-26(34-6)18-14-22/h11-18,23-24H,7-10,19-20H2,1-6H3/p+2
InChIKeyIYHZRMBBRCHWHH-UHFFFAOYSA-P
MW470.65 g/mol
LogP1.85
Rot. Bonds15

About [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium

[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium (PubChem CID 3983400) has the molecular formula C28H42N2O4+2 and a molecular weight of 470.65 g/mol. Its IUPAC name is [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium.

Molecular Properties

Compound Name[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium
PubChem CID3983400
Molecular FormulaC28H42N2O4+2
Molecular Weight470.65 g/mol
Exact Mass470.31
IUPAC Name[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium
SMILESCOc1ccc(C(=O)C(CCCCC(C[NH+](C)C)C(=O)c2ccc(OC)cc2)C[NH+](C)C)cc1
InChIInChI=1S/C28H40N2O4/c1-29(2)19-23(27(31)21-11-15-25(33-5)16-12-21)9-7-8-10-24(20-30(3)4)28(32)22-13-17-26(34-6)18-14-22/h11-18,23-24H,7-10,19-20H2,1-6H3/p+2
InChIKeyIYHZRMBBRCHWHH-UHFFFAOYSA-P
XLogP1.85
TPSA61.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 51.85
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

2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione
CID 45126954
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
1-(4-methoxyphenyl)-2-prop-2-enyloctan-1-one
CID 102429180
(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 40877312
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123
[7-[(diethylazaniumyl)methyl]-2-(4-ethoxybenzoyl)-8-(4-ethoxyphenyl)-8-oxooctyl]-diethylazanium dichloride
CID 44658399
5-amino-1-(4-methoxyphenyl)-2-methylpentan-1-one
CID 116613517
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558

Frequently Asked Questions

What is the IUPAC name of [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium?
The IUPAC name of [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium (CID 3983400) is [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium.
What is the SMILES notation for [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium?
The canonical SMILES for [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium is COc1ccc(C(=O)C(CCCCC(C[NH+](C)C)C(=O)c2ccc(OC)cc2)C[NH+](C)C)cc1.
What is the InChIKey of [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium?
The InChIKey is IYHZRMBBRCHWHH-UHFFFAOYSA-P. The full InChI is InChI=1S/C28H40N2O4/c1-29(2)19-23(27(31)21-11-15-25(33-5)16-12-21)9-7-8-10-24(20-30(3)4)28(32)22-13-17-26(34-6)18-14-22/h11-18,23-24H,7-10,19-20H2,1-6H3/p+2.
What are the key properties of [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium?
[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium has a molecular weight of 470.65 g/mol, XLogP of 1.85, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium is sourced from PubChem (CID 3983400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).