2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate

C25H45NO6 — CID 177433078

IUPAC2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
SMILESCCCC/C=C/CCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C25H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(20(2)23(27)28,21(3)24(29)30)22(4)25(31)32/h8-9,20-22H,5-7,10-19H2,1-4H3,(H2-,27,28,29,30,31,32)/b9-8+
InChIKeyJSUUTFUCMWMLOL-CMDGGOBGSA-N
MW455.64 g/mol
LogP4.15
Rot. Bonds20

About 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate

2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate (PubChem CID 177433078) has the molecular formula C25H45NO6 and a molecular weight of 455.64 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
PubChem CID177433078
Molecular FormulaC25H45NO6
Molecular Weight455.64 g/mol
Exact Mass455.32
IUPAC Name2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
SMILESCCCC/C=C/CCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C25H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(20(2)23(27)28,21(3)24(29)30)22(4)25(31)32/h8-9,20-22H,5-7,10-19H2,1-4H3,(H2-,27,28,29,30,31,32)/b9-8+
InChIKeyJSUUTFUCMWMLOL-CMDGGOBGSA-N
XLogP4.15
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
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(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate
CID 177438319
2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate
CID 177462704
2-[bis(1-carboxyethyl)-octadecylazaniumyl]propanoate
CID 177468186
2-[bis(1-carboxyethyl)-dodecylazaniumyl]propanoate
CID 177474284
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287
2-[bis(1-carboxybutyl)-[(E)-tricos-18-enyl]azaniumyl]pentanoate
CID 177388231
2-[bis(1-carboxybutyl)-[(E)-docos-17-enyl]azaniumyl]pentanoate
CID 177417799
2-[bis(1-carboxypropyl)-[(E)-nonadec-9-enyl]azaniumyl]butanoate
CID 177476139
2-[bis(1-carboxypropyl)-[(E)-tetracos-9-enyl]azaniumyl]butanoate
CID 177463395

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate?
The IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate (CID 177433078) is 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate.
What is the SMILES notation for 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate?
The canonical SMILES for 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate is CCCC/C=C/CCCCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate?
The InChIKey is JSUUTFUCMWMLOL-CMDGGOBGSA-N. The full InChI is InChI=1S/C25H45NO6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(20(2)23(27)28,21(3)24(29)30)22(4)25(31)32/h8-9,20-22H,5-7,10-19H2,1-4H3,(H2-,27,28,29,30,31,32)/b9-8+.
What are the key properties of 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate?
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate has a molecular weight of 455.64 g/mol, XLogP of 4.15, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate is sourced from PubChem (CID 177433078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).