2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate

C25H45NO6 — CID 177449697

IUPAC2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate
SMILESCCCC/C=C/CCCCCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(20-23(27)28,21-24(29)30)22-25(31)32/h5-6H,2-4,7-22H2,1H3,(H2-,27,28,29,30,31,32)/b6-5+
InChIKeyZBZLTHWTQMRXDB-AATRIKPKSA-N
MW455.64 g/mol
LogP4.15
Rot. Bonds23

About 2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate

2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate (PubChem CID 177449697) has the molecular formula C25H45NO6 and a molecular weight of 455.64 g/mol. Its IUPAC name is 2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate
PubChem CID177449697
Molecular FormulaC25H45NO6
Molecular Weight455.64 g/mol
Exact Mass455.32
IUPAC Name2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate
SMILESCCCC/C=C/CCCCCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O
InChIInChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(20-23(27)28,21-24(29)30)22-25(31)32/h5-6H,2-4,7-22H2,1H3,(H2-,27,28,29,30,31,32)/b6-5+
InChIKeyZBZLTHWTQMRXDB-AATRIKPKSA-N
XLogP4.15
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.64
LogP ≤ 54.15
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)-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
4-[bis(3-carboxypropyl)-[(E)-pentadec-10-enyl]azaniumyl]butanoate
CID 177459696
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
5-[bis(4-carboxybutyl)-[(E)-octadec-13-enyl]azaniumyl]pentanoate
CID 177384295
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
tris(2-hydroxyethyl)-[(Z)-octadec-9-enyl]azanium acetate
CID 87587536
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)-nonadec-14-enyl]azaniumyl]acetate?
The IUPAC name of 2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate (CID 177449697) is 2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate.
What is the SMILES notation for 2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate?
The canonical SMILES for 2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate is CCCC/C=C/CCCCCCCCCCCCC[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate?
The InChIKey is ZBZLTHWTQMRXDB-AATRIKPKSA-N. The full InChI is InChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(20-23(27)28,21-24(29)30)22-25(31)32/h5-6H,2-4,7-22H2,1H3,(H2-,27,28,29,30,31,32)/b6-5+.
What are the key properties of 2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate?
2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate has a molecular weight of 455.64 g/mol, XLogP of 4.15, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate is sourced from PubChem (CID 177449697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).