2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate

C30H55NO6 — CID 177456430

IUPAC2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate
SMILESCCCCCCCCCCCC/C=C/CCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C30H55NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(25-28(32)33,26-29(34)35)27-30(36)37/h13-14H,2-12,15-27H2,1H3,(H2-,32,33,34,35,36,37)/b14-13+
InChIKeyRKJFNRJNNXIESK-BUHFOSPRSA-N
MW525.77 g/mol
LogP6.10
Rot. Bonds28

About 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate

2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate (PubChem CID 177456430) has the molecular formula C30H55NO6 and a molecular weight of 525.77 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate
PubChem CID177456430
Molecular FormulaC30H55NO6
Molecular Weight525.77 g/mol
Exact Mass525.40
IUPAC Name2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate
SMILESCCCCCCCCCCCC/C=C/CCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C30H55NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(25-28(32)33,26-29(34)35)27-30(36)37/h13-14H,2-12,15-27H2,1H3,(H2-,32,33,34,35,36,37)/b14-13+
InChIKeyRKJFNRJNNXIESK-BUHFOSPRSA-N
XLogP6.10
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.77
LogP ≤ 56.10
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)-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)-tricos-8-enyl]azaniumyl]pentanoate
CID 177417648
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559

Frequently Asked Questions

What is the IUPAC name of 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate?
The IUPAC name of 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate (CID 177456430) is 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate.
What is the SMILES notation for 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate?
The canonical SMILES for 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate is CCCCCCCCCCCC/C=C/CCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate?
The InChIKey is RKJFNRJNNXIESK-BUHFOSPRSA-N. The full InChI is InChI=1S/C30H55NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-31(25-28(32)33,26-29(34)35)27-30(36)37/h13-14H,2-12,15-27H2,1H3,(H2-,32,33,34,35,36,37)/b14-13+.
What are the key properties of 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate?
2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate has a molecular weight of 525.77 g/mol, XLogP of 6.10, 28 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate is sourced from PubChem (CID 177456430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).