2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate

C18H31NO6 — CID 177489287

IUPAC2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
SMILESC=CCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C18H31NO6/c1-5-6-7-8-9-10-11-12-19(13(2)16(20)21,14(3)17(22)23)15(4)18(24)25/h5,13-15H,1,6-12H2,2-4H3,(H2-,20,21,22,23,24,25)
InChIKeyAMCPQYIZBKHXPA-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.41
Rot. Bonds14

About 2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate

2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate (PubChem CID 177489287) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate.

Molecular Properties

Compound Name2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
PubChem CID177489287
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate
SMILESC=CCCCCCCC[N+](C(C)C(=O)[O-])(C(C)C(=O)O)C(C)C(=O)O
InChIInChI=1S/C18H31NO6/c1-5-6-7-8-9-10-11-12-19(13(2)16(20)21,14(3)17(22)23)15(4)18(24)25/h5,13-15H,1,6-12H2,2-4H3,(H2-,20,21,22,23,24,25)
InChIKeyAMCPQYIZBKHXPA-UHFFFAOYSA-N
XLogP1.41
TPSA114.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.41
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)-pentadec-12-enyl]azaniumyl]propanoate
CID 177438319
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
bis(1-carboxyethyl)-(2-hydroxyethyl)-oct-7-enylazanium
CID 101279620
3-[bis(2-carboxypropyl)-nonadec-18-enylazaniumyl]-2-methylpropanoate
CID 177491000
4-[bis(3-carboxybutyl)-tetradec-13-enylazaniumyl]-2-methylbutanoate
CID 177396202
calcium bis(2-[1-carboxyethyl-[2-(hept-6-enoylamino)ethyl]-(2-hydroxyethyl)azaniumyl]propanoate)
CID 101280710
lithium 3-[2-carboxypropyl-(hydroxymethyl)-oct-7-enylazaniumyl]-2-methylpropanoate
CID 101281872
(2R)-2-methylnon-8-enoic acid
CID 129385535
calcium bis(2-[1-carboxypropyl-(2-hydroxyethyl)-oct-7-enylazaniumyl]butanoate)
CID 101281942

Frequently Asked Questions

What is the IUPAC name of 2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate?
The IUPAC name of 2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate (CID 177489287) is 2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate.
What is the SMILES notation for 2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate?
The canonical SMILES for 2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate is C=CCCCCCCC[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)-non-8-enylazaniumyl]propanoate?
The InChIKey is AMCPQYIZBKHXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO6/c1-5-6-7-8-9-10-11-12-19(13(2)16(20)21,14(3)17(22)23)15(4)18(24)25/h5,13-15H,1,6-12H2,2-4H3,(H2-,20,21,22,23,24,25).
What are the key properties of 2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate?
2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate has a molecular weight of 357.45 g/mol, XLogP of 1.41, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(1-carboxyethyl)-non-8-enylazaniumyl]propanoate is sourced from PubChem (CID 177489287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).