3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate

C25H45NO6 — CID 177411360

IUPAC3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
SMILESCCCCCCCCCCCCC/C=C/C[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26(20-16-23(27)28,21-17-24(29)30)22-18-25(31)32/h14-15H,2-13,16-22H2,1H3,(H2-,27,28,29,30,31,32)/b15-14+
InChIKeyFFARELPGYFNWCE-CCEZHUSRSA-N
MW455.64 g/mol
LogP4.15
Rot. Bonds23

About 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate

3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate (PubChem CID 177411360) has the molecular formula C25H45NO6 and a molecular weight of 455.64 g/mol. Its IUPAC name is 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Name3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
PubChem CID177411360
Molecular FormulaC25H45NO6
Molecular Weight455.64 g/mol
Exact Mass455.32
IUPAC Name3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate
SMILESCCCCCCCCCCCCC/C=C/C[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26(20-16-23(27)28,21-17-24(29)30)22-18-25(31)32/h14-15H,2-13,16-22H2,1H3,(H2-,27,28,29,30,31,32)/b15-14+
InChIKeyFFARELPGYFNWCE-CCEZHUSRSA-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

3-[bis(2-carboxyethyl)-[(E)-tetradec-4-enyl]azaniumyl]propanoate
CID 177469710
3-[bis(2-carboxyethyl)-[(E)-hexadec-3-enyl]azaniumyl]propanoate
CID 177486368
lithium 3-[2-carboxyethyl-(hydroxymethyl)-[(E)-oct-2-enyl]azaniumyl]propanoate
CID 101279602
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
tris(3-carboxypropyl)-[(E)-dec-2-enyl]azanium
CID 177496402
sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281993
5-[bis(4-carboxybutyl)-[(E)-octadec-9-enyl]azaniumyl]pentanoate
CID 177477278
4-[bis(3-carboxypropyl)-[(E)-pentadec-8-enyl]azaniumyl]butanoate
CID 177394058
4-[bis(3-carboxypropyl)-[(E)-tetracos-6-enyl]azaniumyl]butanoate
CID 177422915
5-[bis(4-carboxybutyl)-[(E)-tetradec-6-enyl]azaniumyl]pentanoate
CID 177430559
4-[bis(3-carboxypropyl)-[(E)-tetracos-12-enyl]azaniumyl]butanoate
CID 177495984

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate?
The IUPAC name of 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate (CID 177411360) is 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate.
What is the SMILES notation for 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate?
The canonical SMILES for 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate is CCCCCCCCCCCCC/C=C/C[N+](CCC(=O)[O-])(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate?
The InChIKey is FFARELPGYFNWCE-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H45NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-26(20-16-23(27)28,21-17-24(29)30)22-18-25(31)32/h14-15H,2-13,16-22H2,1H3,(H2-,27,28,29,30,31,32)/b15-14+.
What are the key properties of 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate?
3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate 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 3-[bis(2-carboxyethyl)-[(E)-hexadec-2-enyl]azaniumyl]propanoate is sourced from PubChem (CID 177411360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).