2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate

C24H43NO6 — CID 177497033

IUPAC2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate
SMILESCCCCCCCCCCCCCC/C=C/CC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C24H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22(26)27,20-23(28)29)21-24(30)31/h15-16H,2-14,17-21H2,1H3,(H2-,26,27,28,29,30,31)/b16-15+
InChIKeyDBAFGXAEAOPNAJ-FOCLMDBBSA-N
MW441.61 g/mol
LogP3.76
Rot. Bonds22

About 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate

2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate (PubChem CID 177497033) has the molecular formula C24H43NO6 and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate
PubChem CID177497033
Molecular FormulaC24H43NO6
Molecular Weight441.61 g/mol
Exact Mass441.31
IUPAC Name2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate
SMILESCCCCCCCCCCCCCC/C=C/CC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C24H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22(26)27,20-23(28)29)21-24(30)31/h15-16H,2-14,17-21H2,1H3,(H2-,26,27,28,29,30,31)/b16-15+
InChIKeyDBAFGXAEAOPNAJ-FOCLMDBBSA-N
XLogP3.76
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.61
LogP ≤ 53.76
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)-pentadec-3-enyl]azaniumyl]acetate
CID 177403722
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)-docos-18-enyl]azaniumyl]acetate
CID 177422870
3-[bis(2-carboxyethyl)-[(E)-hexadec-3-enyl]azaniumyl]propanoate
CID 177486368
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
CID 177469710
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
5-[bis(4-carboxybutyl)-[(E)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate?
The IUPAC name of 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate (CID 177497033) is 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate.
What is the SMILES notation for 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate?
The canonical SMILES for 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate is CCCCCCCCCCCCCC/C=C/CC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate?
The InChIKey is DBAFGXAEAOPNAJ-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(19-22(26)27,20-23(28)29)21-24(30)31/h15-16H,2-14,17-21H2,1H3,(H2-,26,27,28,29,30,31)/b16-15+.
What are the key properties of 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate?
2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate has a molecular weight of 441.61 g/mol, XLogP of 3.76, 22 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate is sourced from PubChem (CID 177497033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).