6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium

C54H96N4O4+2 — CID 175685561

IUPAC6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)Nc2ccc(OCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C54H94N4O4/c1-7-9-11-13-15-17-19-21-23-25-29-33-45-61-51-39-35-49(36-40-51)55-53(59)47-57(3,4)43-31-27-28-32-44-58(5,6)48-54(60)56-50-37-41-52(42-38-50)62-46-34-30-26-24-22-20-18-16-14-12-10-8-2/h35-42H,7-34,43-48H2,1-6H3/p+2
InChIKeyYLZGFYFHJRTJQF-UHFFFAOYSA-P
MW865.39 g/mol
LogP14.14
Rot. Bonds41

About 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium

6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium (PubChem CID 175685561) has the molecular formula C54H96N4O4+2 and a molecular weight of 865.39 g/mol. Its IUPAC name is 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium.

Molecular Properties

Compound Name6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
PubChem CID175685561
Molecular FormulaC54H96N4O4+2
Molecular Weight865.39 g/mol
Exact Mass864.74
IUPAC Name6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium
SMILESCCCCCCCCCCCCCCOc1ccc(NC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)Nc2ccc(OCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C54H94N4O4/c1-7-9-11-13-15-17-19-21-23-25-29-33-45-61-51-39-35-49(36-40-51)55-53(59)47-57(3,4)43-31-27-28-32-44-58(5,6)48-54(60)56-50-37-41-52(42-38-50)62-46-34-30-26-24-22-20-18-16-14-12-10-8-2/h35-42H,7-34,43-48H2,1-6H3/p+2
InChIKeyYLZGFYFHJRTJQF-UHFFFAOYSA-P
XLogP14.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.39
LogP ≤ 514.14
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

[2-(4-hexadecoxyanilino)-2-oxoethyl]-[4-[[2-(4-hexadecoxyanilino)-2-oxoethyl]-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175685699
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 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium?
The IUPAC name of 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium (CID 175685561) is 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium.
What is the SMILES notation for 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium?
The canonical SMILES for 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium is CCCCCCCCCCCCCCOc1ccc(NC(=O)C[N+](C)(C)CCCCCC[N+](C)(C)CC(=O)Nc2ccc(OCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium?
The InChIKey is YLZGFYFHJRTJQF-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H94N4O4/c1-7-9-11-13-15-17-19-21-23-25-29-33-45-61-51-39-35-49(36-40-51)55-53(59)47-57(3,4)43-31-27-28-32-44-58(5,6)48-54(60)56-50-37-41-52(42-38-50)62-46-34-30-26-24-22-20-18-16-14-12-10-8-2/h35-42H,7-34,43-48H2,1-6H3/p+2.
What are the key properties of 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium?
6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium has a molecular weight of 865.39 g/mol, XLogP of 14.14, 41 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azaniumyl]hexyl-dimethyl-[2-oxo-2-(4-tetradecoxyanilino)ethyl]azanium is sourced from PubChem (CID 175685561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).