carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium

C25H51N2O4+ — CID 139603353

IUPACcarboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium
SMILESCCCCCCCCCCCCCCOCCCCC(=O)NCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C25H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-21-31-22-17-15-18-24(28)26-19-20-27(2,3)23-25(29)30/h4-23H2,1-3H3,(H-,26,28,29,30)/p+1
InChIKeyMEXWHBFJHWXAQK-UHFFFAOYSA-O
MW443.69 g/mol
LogP5.15
Rot. Bonds23

About carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium

carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium (PubChem CID 139603353) has the molecular formula C25H51N2O4+ and a molecular weight of 443.69 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium.

Molecular Properties

Compound Namecarboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium
PubChem CID139603353
Molecular FormulaC25H51N2O4+
Molecular Weight443.69 g/mol
Exact Mass443.38
IUPAC Namecarboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium
SMILESCCCCCCCCCCCCCCOCCCCC(=O)NCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C25H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-21-31-22-17-15-18-24(28)26-19-20-27(2,3)23-25(29)30/h4-23H2,1-3H3,(H-,26,28,29,30)/p+1
InChIKeyMEXWHBFJHWXAQK-UHFFFAOYSA-O
XLogP5.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.69
LogP ≤ 55.15
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'}

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Related Compounds

carboxymethyl-dimethyl-[3-(tetradecanoylamino)propyl]azanium hydroxide
CID 21150963
dimethyl-bis[2-(tetradecanoylamino)ethyl]azanium
CID 166487544
bis[2-(dodecanoylamino)ethyl]-dimethylazanium chloride
CID 87131100
carboxymethyl-dimethyl-[(tetradecanoylamino)methyl]azanium
CID 20580502
2-(heptanoylamino)ethyl-trimethylazanium
CID 101274918
2-[2-(decanoylamino)ethyl-dimethylazaniumyl]ethanolate
CID 10469263
carboxymethyl-dimethyl-[3-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]propyl]azanium
CID 53340482
3-(heptadecanoylamino)propyl-(2-methoxy-2-oxoethyl)-dimethylazanium
CID 118501458
3-(docosanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 162027110
3-(dodecanoylamino)propyl-dimethyl-(2-oxopropyl)azanium
CID 118403102
2-[2-(hexadecanoylamino)ethoxy]acetic acid
CID 3017701
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-16-sulfanylhexadecanamide
CID 101129520

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium?
The IUPAC name of carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium (CID 139603353) is carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium.
What is the SMILES notation for carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium?
The canonical SMILES for carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium is CCCCCCCCCCCCCCOCCCCC(=O)NCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium?
The InChIKey is MEXWHBFJHWXAQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H50N2O4/c1-4-5-6-7-8-9-10-11-12-13-14-16-21-31-22-17-15-18-24(28)26-19-20-27(2,3)23-25(29)30/h4-23H2,1-3H3,(H-,26,28,29,30)/p+1.
What are the key properties of carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium?
carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium has a molecular weight of 443.69 g/mol, XLogP of 5.15, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[2-(5-tetradecoxypentanoylamino)ethyl]azanium is sourced from PubChem (CID 139603353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).