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

C21H37NO6 — CID 177403722

IUPAC2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate
SMILESCCCCCCCCCCC/C=C/CC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(16-19(23)24,17-20(25)26)18-21(27)28/h12-13H,2-11,14-18H2,1H3,(H2-,23,24,25,26,27,28)/b13-12+
InChIKeyWANRSCMIAYIBOQ-OUKQBFOZSA-N
MW399.53 g/mol
LogP2.59
Rot. Bonds19

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

2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate (PubChem CID 177403722) has the molecular formula C21H37NO6 and a molecular weight of 399.53 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate
PubChem CID177403722
Molecular FormulaC21H37NO6
Molecular Weight399.53 g/mol
Exact Mass399.26
IUPAC Name2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate
SMILESCCCCCCCCCCC/C=C/CC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C21H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(16-19(23)24,17-20(25)26)18-21(27)28/h12-13H,2-11,14-18H2,1H3,(H2-,23,24,25,26,27,28)/b13-12+
InChIKeyWANRSCMIAYIBOQ-OUKQBFOZSA-N
XLogP2.59
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.59
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)-octadec-3-enyl]azaniumyl]acetate
CID 177497033
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-6-enyl]azaniumyl]butanoate
CID 177422915
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)-pentadec-3-enyl]azaniumyl]acetate?
The IUPAC name of 2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate (CID 177403722) is 2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate.
What is the SMILES notation for 2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate?
The canonical SMILES for 2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate is CCCCCCCCCCC/C=C/CC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate?
The InChIKey is WANRSCMIAYIBOQ-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H37NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(16-19(23)24,17-20(25)26)18-21(27)28/h12-13H,2-11,14-18H2,1H3,(H2-,23,24,25,26,27,28)/b13-12+.
What are the key properties of 2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate?
2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate has a molecular weight of 399.53 g/mol, XLogP of 2.59, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate is sourced from PubChem (CID 177403722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).