2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate

C28H51NO6 — CID 177422870

IUPAC2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate
SMILESCCC/C=C/CCCCCCCCCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H51NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(23-26(30)31,24-27(32)33)25-28(34)35/h4-5H,2-3,6-25H2,1H3,(H2-,30,31,32,33,34,35)/b5-4+
InChIKeySFHQRYAKFQDLTQ-SNAWJCMRSA-N
MW497.72 g/mol
LogP5.32
Rot. Bonds26

About 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate

2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate (PubChem CID 177422870) has the molecular formula C28H51NO6 and a molecular weight of 497.72 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate
PubChem CID177422870
Molecular FormulaC28H51NO6
Molecular Weight497.72 g/mol
Exact Mass497.37
IUPAC Name2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate
SMILESCCC/C=C/CCCCCCCCCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C28H51NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(23-26(30)31,24-27(32)33)25-28(34)35/h4-5H,2-3,6-25H2,1H3,(H2-,30,31,32,33,34,35)/b5-4+
InChIKeySFHQRYAKFQDLTQ-SNAWJCMRSA-N
XLogP5.32
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.72
LogP ≤ 55.32
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'}

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Related Compounds

2-[bis(carboxymethyl)-[(E)-icos-7-enyl]azaniumyl]acetate
CID 177384557
2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate
CID 177404568
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)-pentadec-3-enyl]azaniumyl]acetate
CID 177403722
2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate
CID 177497033
5-[bis(4-carboxybutyl)-[(E)-nonadec-15-enyl]azaniumyl]pentanoate
CID 177489038
4-[bis(3-carboxypropyl)-[(E)-dec-6-enyl]azaniumyl]butanoate
CID 177404040
4-[bis(3-carboxypropyl)-[(E)-nonadec-15-enyl]azaniumyl]butanoate
CID 177439236
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate?
The IUPAC name of 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate (CID 177422870) is 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate.
What is the SMILES notation for 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate?
The canonical SMILES for 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate is CCC/C=C/CCCCCCCCCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate?
The InChIKey is SFHQRYAKFQDLTQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H51NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29(23-26(30)31,24-27(32)33)25-28(34)35/h4-5H,2-3,6-25H2,1H3,(H2-,30,31,32,33,34,35)/b5-4+.
What are the key properties of 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate?
2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate has a molecular weight of 497.72 g/mol, XLogP of 5.32, 26 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate is sourced from PubChem (CID 177422870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).