2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium

C17H34NO5+ — CID 101283358

IUPAC2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium
SMILESCCC/C=C/CCCOCC[N+](CCO)(CCO)CCC(=O)O
InChIInChI=1S/C17H33NO5/c1-2-3-4-5-6-7-15-23-16-12-18(10-13-19,11-14-20)9-8-17(21)22/h4-5,19-20H,2-3,6-16H2,1H3/p+1/b5-4+
InChIKeyPYLKOLDJPRZNEI-SNAWJCMRSA-O
MW332.46 g/mol
LogP1.42
Rot. Bonds16

About 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium

2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium (PubChem CID 101283358) has the molecular formula C17H34NO5+ and a molecular weight of 332.46 g/mol. Its IUPAC name is 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium.

Molecular Properties

Compound Name2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium
PubChem CID101283358
Molecular FormulaC17H34NO5+
Molecular Weight332.46 g/mol
Exact Mass332.24
IUPAC Name2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium
SMILESCCC/C=C/CCCOCC[N+](CCO)(CCO)CCC(=O)O
InChIInChI=1S/C17H33NO5/c1-2-3-4-5-6-7-15-23-16-12-18(10-13-19,11-14-20)9-8-17(21)22/h4-5,19-20H,2-3,6-16H2,1H3/p+1/b5-4+
InChIKeyPYLKOLDJPRZNEI-SNAWJCMRSA-O
XLogP1.42
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 51.42
H-Bond Donors ≤ 53
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-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-5-enoxy]ethyl]azanium
CID 101283359
carboxymethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium
CID 101283302
calcium bis(3-[2-carboxyethyl-(2-hydroxyethyl)-[(E)-oct-4-enyl]azaniumyl]propanoate)
CID 101281806
bis(2-hydroxyethyl)-bis(2-tetradecoxyethyl)azanium
CID 101163800
2-carboxyethyl-tris(2-hydroxyethyl)azanium
CID 88894350
bis(2-carboxyethyl)-bis(2-hydroxyethyl)azanium
CID 126615249
acetic acid;2-(2-hydroxyethoxy)ethanol;octadec-9-enoic acid
CID 173013662
3-[bis(2-carboxyethyl)-[(E)-docos-17-enyl]azaniumyl]propanoate
CID 177424213
3-[bis(2-carboxyethyl)-[(E)-tricos-18-enyl]azaniumyl]propanoate
CID 177414388
2-carboxyethyl-bis(hydroxymethyl)-(2-oct-7-enoxyethyl)azanium
CID 101283333
2-carboxyethyl-[(E)-2-hydroxyoct-3-enyl]-dipentylazanium
CID 101276782
carboxymethyl-bis(hydroxymethyl)-[2-[(E)-oct-6-enoxy]ethyl]azanium
CID 101283290

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium?
The IUPAC name of 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium (CID 101283358) is 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium.
What is the SMILES notation for 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium?
The canonical SMILES for 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium is CCC/C=C/CCCOCC[N+](CCO)(CCO)CCC(=O)O.
What is the InChIKey of 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium?
The InChIKey is PYLKOLDJPRZNEI-SNAWJCMRSA-O. The full InChI is InChI=1S/C17H33NO5/c1-2-3-4-5-6-7-15-23-16-12-18(10-13-19,11-14-20)9-8-17(21)22/h4-5,19-20H,2-3,6-16H2,1H3/p+1/b5-4+.
What are the key properties of 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium?
2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium has a molecular weight of 332.46 g/mol, XLogP of 1.42, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-bis(2-hydroxyethyl)-[2-[(E)-oct-4-enoxy]ethyl]azanium is sourced from PubChem (CID 101283358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).