diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium

C26H54N3O2+ — CID 123514497

IUPACdiethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium
SMILESCCC(C)(CC)NCC[N+](CC)(CC)CCNC(=O)CCCCC(=O)C(C)(CC)CC
InChIInChI=1S/C26H53N3O2/c1-9-25(7,10-2)23(30)17-15-16-18-24(31)27-19-21-29(13-5,14-6)22-20-28-26(8,11-3)12-4/h28H,9-22H2,1-8H3/p+1
InChIKeyQLMBJNZRGYFWQX-UHFFFAOYSA-O
MW440.74 g/mol
LogP5.08
Rot. Bonds19

About diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium

diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium (PubChem CID 123514497) has the molecular formula C26H54N3O2+ and a molecular weight of 440.74 g/mol. Its IUPAC name is diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium
PubChem CID123514497
Molecular FormulaC26H54N3O2+
Molecular Weight440.74 g/mol
Exact Mass440.42
IUPAC Namediethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium
SMILESCCC(C)(CC)NCC[N+](CC)(CC)CCNC(=O)CCCCC(=O)C(C)(CC)CC
InChIInChI=1S/C26H53N3O2/c1-9-25(7,10-2)23(30)17-15-16-18-24(31)27-19-21-29(13-5,14-6)22-20-28-26(8,11-3)12-4/h28H,9-22H2,1-8H3/p+1
InChIKeyQLMBJNZRGYFWQX-UHFFFAOYSA-O
XLogP5.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.74
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium with MolForge

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Related Compounds

triethyl-[2-(heptanoylamino)ethyl]azanium
CID 101274921
3-(docosanoylamino)propyl-triethylazanium chloride
CID 175534194
N,N'-dipropyldecanediamide
CID 102239298
4-[(6-ethyl-2,6-dimethyl-5-oxooctan-2-yl)disulfanyl]-N-(3-ethyl-3-methylpentyl)butanamide
CID 118423529
diethyl-methyl-[2-(octadecanoylamino)ethyl]azanium
CID 10530088
N-[2-(heptadecanoylamino)ethyl]heptadecanamide
CID 22065407
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
bis(4-carboxybutyl)-[2-(heptanoylamino)ethyl]-(2-hydroxyethyl)azanium
CID 101280939
ethane;N-propylheptanamide
CID 145289188
N-[2-[2-(hexanoylamino)ethylamino]ethyl]hexanamide
CID 101386033

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium?
The IUPAC name of diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium (CID 123514497) is diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium.
What is the SMILES notation for diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium?
The canonical SMILES for diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium is CCC(C)(CC)NCC[N+](CC)(CC)CCNC(=O)CCCCC(=O)C(C)(CC)CC.
What is the InChIKey of diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium?
The InChIKey is QLMBJNZRGYFWQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H53N3O2/c1-9-25(7,10-2)23(30)17-15-16-18-24(31)27-19-21-29(13-5,14-6)22-20-28-26(8,11-3)12-4/h28H,9-22H2,1-8H3/p+1.
What are the key properties of diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium?
diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium has a molecular weight of 440.74 g/mol, XLogP of 5.08, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[(7-ethyl-7-methyl-6-oxononanoyl)amino]ethyl]-[2-(3-methylpentan-3-ylamino)ethyl]azanium is sourced from PubChem (CID 123514497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).