1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium

C21H40NO5+ — CID 101276044

IUPAC1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
SMILESCC/C=C/CCC(O)C[N+](CCO)(CC(O)CC/C=C/CC)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/h6-9,18-20,23-25H,4-5,10-17H2,1-3H3/p+1/b8-6+,9-7+
InChIKeyDUTOXABKMLKCOF-CDJQDVQCSA-O
MW386.55 g/mol
LogP2.48
Rot. Bonds16

About 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium

1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium (PubChem CID 101276044) 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-5-enyl]azanium.

Molecular Properties

Compound Name1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
PubChem CID101276044
Molecular FormulaC21H40NO5+
Molecular Weight386.55 g/mol
Exact Mass386.29
IUPAC Name1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium
SMILESCC/C=C/CCC(O)C[N+](CCO)(CC(O)CC/C=C/CC)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/h6-9,18-20,23-25H,4-5,10-17H2,1-3H3/p+1/b8-6+,9-7+
InChIKeyDUTOXABKMLKCOF-CDJQDVQCSA-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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Related Compounds

3-hydroxynon-6-enoic acid
CID 57374123
carboxymethyl-diethyl-[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276680
dibutyl-(2-carboxybutyl)-[(E)-2-hydroxyoct-5-enyl]azanium
CID 101276616
4-carboxybutyl-[(E)-2-hydroxyoct-5-enyl]-dimethylazanium
CID 101276536
1-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipropylazanium
CID 101276742
1-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoct-7-enyl)azanium
CID 101276062
(5Z,8Z,11Z,14Z,17Z)-2-methylicosa-5,8,11,14,17-pentaenoic acid
CID 10041487
2-[(Z)-but-1-enyl]oct-5-enoic acid
CID 174237174
(5Z)-2-ethylicosa-5,8,11,14,17-pentaenoic acid
CID 175828480
bis(2-carboxypropyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280738
2-[bis(1-carboxyethyl)-[(E)-pentadec-12-enyl]azaniumyl]propanoate
CID 177438319
bis(3-carboxybutyl)-[2-[[(E)-hept-4-enoyl]amino]ethyl]-(2-hydroxyethyl)azanium
CID 101280969

Frequently Asked Questions

What is the IUPAC name of 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium?
The IUPAC name of 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium (CID 101276044) is 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium.
What is the SMILES notation for 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium?
The canonical SMILES for 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium is CC/C=C/CCC(O)C[N+](CCO)(CC(O)CC/C=C/CC)C(C)C(=O)O.
What is the InChIKey of 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium?
The InChIKey is DUTOXABKMLKCOF-CDJQDVQCSA-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/h6-9,18-20,23-25H,4-5,10-17H2,1-3H3/p+1/b8-6+,9-7+.
What are the key properties of 1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-enyl]azanium?
1-carboxyethyl-(2-hydroxyethyl)-bis[(E)-2-hydroxyoct-5-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-5-enyl]azanium is sourced from PubChem (CID 101276044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).