2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium

C21H40NO5+ — CID 101276053

IUPAC2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
SMILESC/C=C/CCCC(O)C[N+](CCO)(CCC(=O)O)CC(O)CCC/C=C/C
InChIInChI=1S/C21H39NO5/c1-3-5-7-9-11-19(24)17-22(15-16-23,14-13-21(26)27)18-20(25)12-10-8-6-4-2/h3-6,19-20,23-25H,7-18H2,1-2H3/p+1/b5-3+,6-4+
InChIKeyUYNJCNJAHXGKAF-GGWOSOGESA-O
MW386.55 g/mol
LogP2.48
Rot. Bonds17

About 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium

2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium (PubChem CID 101276053) has the molecular formula C21H40NO5+ and a molecular weight of 386.55 g/mol. Its IUPAC name is 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
PubChem CID101276053
Molecular FormulaC21H40NO5+
Molecular Weight386.55 g/mol
Exact Mass386.29
IUPAC Name2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium
SMILESC/C=C/CCCC(O)C[N+](CCO)(CCC(=O)O)CC(O)CCC/C=C/C
InChIInChI=1S/C21H39NO5/c1-3-5-7-9-11-19(24)17-22(15-16-23,14-13-21(26)27)18-20(25)12-10-8-6-4-2/h3-6,19-20,23-25H,7-18H2,1-2H3/p+1/b5-3+,6-4+
InChIKeyUYNJCNJAHXGKAF-GGWOSOGESA-O
XLogP2.48
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.55
LogP ≤ 52.48
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
The IUPAC name of 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium (CID 101276053) is 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium.
What is the SMILES notation for 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
The canonical SMILES for 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium is C/C=C/CCCC(O)C[N+](CCO)(CCC(=O)O)CC(O)CCC/C=C/C.
What is the InChIKey of 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
The InChIKey is UYNJCNJAHXGKAF-GGWOSOGESA-O. The full InChI is InChI=1S/C21H39NO5/c1-3-5-7-9-11-19(24)17-22(15-16-23,14-13-21(26)27)18-20(25)12-10-8-6-4-2/h3-6,19-20,23-25H,7-18H2,1-2H3/p+1/b5-3+,6-4+.
What are the key properties of 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium?
2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium has a molecular weight of 386.55 g/mol, XLogP of 2.48, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-6-enyl]azanium is sourced from PubChem (CID 101276053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).