[2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide

C56H100Br2N4O4 — CID 175685699

IUPAC[2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCCCCCCOc1ccc(NC(=O)C[N+](C)(C)CCCC[N+](C)(C)CC(=O)Nc2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C56H98N4O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-35-47-63-53-41-37-51(38-42-53)57-55(61)49-59(3,4)45-33-34-46-60(5,6)50-56(62)58-52-39-43-54(44-40-52)64-48-36-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h37-44H,7-36,45-50H2,1-6H3;2*1H
InChIKeyPWKYZIOSYUXYOE-UHFFFAOYSA-N
MW1053.25 g/mol
LogP8.93
Rot. Bonds43

About [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide

[2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide (PubChem CID 175685699) has the molecular formula C56H100Br2N4O4 and a molecular weight of 1053.25 g/mol. Its IUPAC name is [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name[2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide
PubChem CID175685699
Molecular FormulaC56H100Br2N4O4
Molecular Weight1053.25 g/mol
Exact Mass1050.61
IUPAC Name[2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide
SMILESCCCCCCCCCCCCCCCCOc1ccc(NC(=O)C[N+](C)(C)CCCC[N+](C)(C)CC(=O)Nc2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1.[Br-].[Br-]
InChIInChI=1S/C56H98N4O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-35-47-63-53-41-37-51(38-42-53)57-55(61)49-59(3,4)45-33-34-46-60(5,6)50-56(62)58-52-39-43-54(44-40-52)64-48-36-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h37-44H,7-36,45-50H2,1-6H3;2*1H
InChIKeyPWKYZIOSYUXYOE-UHFFFAOYSA-N
XLogP8.93
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.25
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
CID 175685561
N-(4-decoxyphenyl)butanamide
CID 143303175
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
2-(ethylamino)-N-(4-hexoxyphenyl)acetamide
CID 54821037
5-(4-hexoxyanilino)-5-oxopentanoic acid
CID 4939430
N-(4-butoxyphenyl)butanamide
CID 4939679
2-(4-ethoxyanilino)-N-(4-heptoxyphenyl)acetamide
CID 54811590
2-(azepan-1-yl)-N-(4-heptoxyphenyl)acetamide
CID 54814498
N-[4-[[2-(4-hexoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54837237
N-[4-[[2-(4-heptoxyanilino)-2-oxoethyl]amino]phenyl]butanamide
CID 54836845
N-(4-octadecoxyphenyl)-N'-(3,4,5-trihydroxyphenyl)propanediamide
CID 18983744

Frequently Asked Questions

What is the IUPAC name of [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide?
The IUPAC name of [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide (CID 175685699) is [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide.
What is the SMILES notation for [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide?
The canonical SMILES for [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide is CCCCCCCCCCCCCCCCOc1ccc(NC(=O)C[N+](C)(C)CCCC[N+](C)(C)CC(=O)Nc2ccc(OCCCCCCCCCCCCCCCC)cc2)cc1.[Br-].[Br-].
What is the InChIKey of [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide?
The InChIKey is PWKYZIOSYUXYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H98N4O4.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-35-47-63-53-41-37-51(38-42-53)57-55(61)49-59(3,4)45-33-34-46-60(5,6)50-56(62)58-52-39-43-54(44-40-52)64-48-36-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h37-44H,7-36,45-50H2,1-6H3;2*1H.
What are the key properties of [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide?
[2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide has a molecular weight of 1053.25 g/mol, XLogP of 8.93, 43 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide is sourced from PubChem (CID 175685699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).