2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate

C17H29NO6 — CID 177462704

IUPAC2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate
SMILESCCC/C=C/CCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C17H29NO6/c1-5-6-7-8-9-10-11-18(12(2)15(19)20,13(3)16(21)22)14(4)17(23)24/h7-8,12-14H,5-6,9-11H2,1-4H3,(H2-,19,20,21,22,23,24)/b8-7+
InChIKeyXNTSXAJYLXHRDK-BQYQJAHWSA-N
MW343.42 g/mol
LogP1.02
Rot. Bonds12

About 2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate

2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate (PubChem CID 177462704) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate
PubChem CID177462704
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC Name2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate
SMILESCCC/C=C/CCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C17H29NO6/c1-5-6-7-8-9-10-11-18(12(2)15(19)20,13(3)16(21)22)14(4)17(23)24/h7-8,12-14H,5-6,9-11H2,1-4H3,(H2-,19,20,21,22,23,24)/b8-7+
InChIKeyXNTSXAJYLXHRDK-BQYQJAHWSA-N
XLogP1.02
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.02
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)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
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)-dodecylazaniumyl]propanoate
CID 177474284
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
CID 177489287
potassium 3-[2-carboxypropyl-(hydroxymethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281855
2-[bis(1-carboxypropyl)-[(E)-tricos-4-enyl]azaniumyl]butanoate
CID 177466680
lithium 3-[2-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]-2-methylpropanoate
CID 101281967
3-[bis(2-carboxypropyl)-[(E)-tricos-19-enyl]azaniumyl]-2-methylpropanoate
CID 177471504
2-[bis(1-carboxyethyl)-[(E)-dec-1-enyl]azaniumyl]propanoate
CID 177423064

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate?
The IUPAC name of 2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate (CID 177462704) is 2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate.
What is the SMILES notation for 2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate?
The canonical SMILES for 2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate is CCC/C=C/CCC[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)-oct-4-enyl]azaniumyl]propanoate?
The InChIKey is XNTSXAJYLXHRDK-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H29NO6/c1-5-6-7-8-9-10-11-18(12(2)15(19)20,13(3)16(21)22)14(4)17(23)24/h7-8,12-14H,5-6,9-11H2,1-4H3,(H2-,19,20,21,22,23,24)/b8-7+.
What are the key properties of 2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate?
2-[bis(1-carboxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate has a molecular weight of 343.42 g/mol, XLogP of 1.02, 12 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)-oct-4-enyl]azaniumyl]propanoate is sourced from PubChem (CID 177462704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).