1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium

C21H40NO5+ — CID 101276043

IUPAC1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
SMILESCCC/C=C/CC(O)C[N+](CCO)(CC(O)C/C=C/CCC)C(C)C(=O)O
InChIInChI=1S/C21H39NO5/c1-4-6-8-10-12-19(24)16-22(14-15-23,18(3)21(26)27)17-20(25)13-11-9-7-5-2/h8-11,18-20,23-25H,4-7,12-17H2,1-3H3/p+1/b10-8+,11-9+
InChIKeyJMYLMEKWEGCRLM-GFULKKFKSA-O
MW386.55 g/mol
LogP2.48
Rot. Bonds16

About 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium

1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium (PubChem CID 101276043) has the molecular formula C21H40NO5+ and a molecular weight of 386.55 g/mol. Its IUPAC name is 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium.

Molecular Properties

Compound Name1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
PubChem CID101276043
Molecular FormulaC21H40NO5+
Molecular Weight386.55 g/mol
Exact Mass386.29
IUPAC Name1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium
SMILESCCC/C=C/CC(O)C[N+](CCO)(CC(O)C/C=C/CCC)C(C)C(=O)O
InChIInChI=1S/C21H39NO5/c1-4-6-8-10-12-19(24)16-22(14-15-23,18(3)21(26)27)17-20(25)13-11-9-7-5-2/h8-11,18-20,23-25H,4-7,12-17H2,1-3H3/p+1/b10-8+,11-9+
InChIKeyJMYLMEKWEGCRLM-GFULKKFKSA-O
XLogP2.48
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
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': '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 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium?
The IUPAC name of 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium (CID 101276043) is 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium.
What is the SMILES notation for 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium?
The canonical SMILES for 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium is CCC/C=C/CC(O)C[N+](CCO)(CC(O)C/C=C/CCC)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium?
The InChIKey is JMYLMEKWEGCRLM-GFULKKFKSA-O. The full InChI is InChI=1S/C21H39NO5/c1-4-6-8-10-12-19(24)16-22(14-15-23,18(3)21(26)27)17-20(25)13-11-9-7-5-2/h8-11,18-20,23-25H,4-7,12-17H2,1-3H3/p+1/b10-8+,11-9+.
What are the key properties of 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium?
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium has a molecular weight of 386.55 g/mol, XLogP of 2.48, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-4-enyl]azanium is sourced from PubChem (CID 101276043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).