3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium

C28H57N2O4+ — CID 88682352

IUPAC3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)O)OC(=O)NC
InChIInChI=1S/C28H56N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(34-28(33)29-2)25-30(3,4)24-21-23-27(31)32/h26H,5-25H2,1-4H3,(H-,29,31,32,33)/p+1
InChIKeyFERBGLGPDRYZLD-UHFFFAOYSA-O
MW485.77 g/mol
LogP7.30
Rot. Bonds24

About 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium

3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium (PubChem CID 88682352) has the molecular formula C28H57N2O4+ and a molecular weight of 485.77 g/mol. Its IUPAC name is 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium.

Molecular Properties

Compound Name3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium
PubChem CID88682352
Molecular FormulaC28H57N2O4+
Molecular Weight485.77 g/mol
Exact Mass485.43
IUPAC Name3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)O)OC(=O)NC
InChIInChI=1S/C28H56N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(34-28(33)29-2)25-30(3,4)24-21-23-27(31)32/h26H,5-25H2,1-4H3,(H-,29,31,32,33)/p+1
InChIKeyFERBGLGPDRYZLD-UHFFFAOYSA-O
XLogP7.30
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.77
LogP ≤ 57.30
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 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate
CID 88682350
3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
CID 88682003
4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium
CID 88684220
2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium
CID 88682437
3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium
CID 88681914
2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
CID 88682410
4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate
CID 88682002
3-carboxypropyl-[2,3-di(tetradecoxy)propyl]-dimethylazanium
CID 23432881
3-carboxypropyl-dimethyl-octadecylazanium
CID 11596115
2-carboxyethyl-(2-hydroxyhenicosyl)-dimethylazanium
CID 88681848
6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate
CID 88681860

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium?
The IUPAC name of 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium (CID 88682352) is 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium.
What is the SMILES notation for 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium?
The canonical SMILES for 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium is CCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)O)OC(=O)NC.
What is the InChIKey of 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium?
The InChIKey is FERBGLGPDRYZLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H56N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(34-28(33)29-2)25-30(3,4)24-21-23-27(31)32/h26H,5-25H2,1-4H3,(H-,29,31,32,33)/p+1.
What are the key properties of 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium?
3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium has a molecular weight of 485.77 g/mol, XLogP of 7.30, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium is sourced from PubChem (CID 88682352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).