2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate

C26H47NO6 — CID 177404568

IUPAC2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate
SMILESCCCCCCC/C=C/CCCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(21-24(28)29,22-25(30)31)23-26(32)33/h8-9H,2-7,10-23H2,1H3,(H2-,28,29,30,31,32,33)/b9-8+
InChIKeyWXYGODSQMDUEGN-CMDGGOBGSA-N
MW469.66 g/mol
LogP4.54
Rot. Bonds24

About 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate

2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate (PubChem CID 177404568) has the molecular formula C26H47NO6 and a molecular weight of 469.66 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate
PubChem CID177404568
Molecular FormulaC26H47NO6
Molecular Weight469.66 g/mol
Exact Mass469.34
IUPAC Name2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate
SMILESCCCCCCC/C=C/CCCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(21-24(28)29,22-25(30)31)23-26(32)33/h8-9H,2-7,10-23H2,1H3,(H2-,28,29,30,31,32,33)/b9-8+
InChIKeyWXYGODSQMDUEGN-CMDGGOBGSA-N
XLogP4.54
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate 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-[bis(carboxymethyl)-[(E)-icos-7-enyl]azaniumyl]acetate
CID 177384557
2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate
CID 177456430
2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate
CID 177449697
2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate
CID 177422870
2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate
CID 177403722
2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate
CID 177497033
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate?
The IUPAC name of 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate (CID 177404568) is 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate.
What is the SMILES notation for 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate?
The canonical SMILES for 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate is CCCCCCC/C=C/CCCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate?
The InChIKey is WXYGODSQMDUEGN-CMDGGOBGSA-N. The full InChI is InChI=1S/C26H47NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(21-24(28)29,22-25(30)31)23-26(32)33/h8-9H,2-7,10-23H2,1H3,(H2-,28,29,30,31,32,33)/b9-8+.
What are the key properties of 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate?
2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate has a molecular weight of 469.66 g/mol, XLogP of 4.54, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate is sourced from PubChem (CID 177404568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).