4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate

C22H41NO5 — CID 177409827

IUPAC4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate
SMILESC/C=C/CCCC(O)C[N+](CCO)(CCCC(=O)[O-])CC(O)CCC/C=C/C
InChIInChI=1S/C22H41NO5/c1-3-5-7-9-12-20(25)18-23(16-17-24,15-11-14-22(27)28)19-21(26)13-10-8-6-4-2/h3-6,20-21,24-26H,7-19H2,1-2H3/b5-3+,6-4+
InChIKeyYGZBQVMEEMZUIU-GGWOSOGESA-N
MW399.57 g/mol
LogP1.54
Rot. Bonds18

About 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate

4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate (PubChem CID 177409827) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate.

Molecular Properties

Compound Name4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate
PubChem CID177409827
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Name4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate
SMILESC/C=C/CCCC(O)C[N+](CCO)(CCCC(=O)[O-])CC(O)CCC/C=C/C
InChIInChI=1S/C22H41NO5/c1-3-5-7-9-12-20(25)18-23(16-17-24,15-11-14-22(27)28)19-21(26)13-10-8-6-4-2/h3-6,20-21,24-26H,7-19H2,1-2H3/b5-3+,6-4+
InChIKeyYGZBQVMEEMZUIU-GGWOSOGESA-N
XLogP1.54
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

calcium bis(4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate)
CID 101282011
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-6-enyl]azaniumyl]butanoate
CID 101281990
5-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-4-enyl]azaniumyl]pentanoate
CID 177495924
2-[[(E)-2-hydroxyoct-6-enyl]-dipropylazaniumyl]propanoate
CID 177390708
4-[diethyl(2-hydroxyoct-7-enyl)azaniumyl]butanoate
CID 177435692
3-carboxypropyl-(2-hydroxyethyl)-bis(2-hydroxyoctyl)azanium
CID 101276071
lithium 5-[4-carboxybutyl-[2-[[(E)-hept-5-enoyl]amino]ethyl]-(2-hydroxyethyl)azaniumyl]pentanoate
CID 101280995
5-[bis(4-carboxybutyl)-[(E)-heptadec-15-enyl]azaniumyl]pentanoate
CID 177427117
5-[bis(4-carboxybutyl)-[(E)-docos-20-enyl]azaniumyl]pentanoate
CID 177444688
potassium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-5-enyl]azaniumyl]butanoate
CID 101281989
sodium 4-[3-carboxypropyl-(2-hydroxyethyl)-[(E)-oct-2-enyl]azaniumyl]butanoate
CID 101281993
3-carboxybutyl-[(E)-2-hydroxyoct-6-enyl]-dimethylazanium
CID 101276529

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate?
The IUPAC name of 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate (CID 177409827) is 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate.
What is the SMILES notation for 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate?
The canonical SMILES for 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate is C/C=C/CCCC(O)C[N+](CCO)(CCCC(=O)[O-])CC(O)CCC/C=C/C.
What is the InChIKey of 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate?
The InChIKey is YGZBQVMEEMZUIU-GGWOSOGESA-N. The full InChI is InChI=1S/C22H41NO5/c1-3-5-7-9-12-20(25)18-23(16-17-24,15-11-14-22(27)28)19-21(26)13-10-8-6-4-2/h3-6,20-21,24-26H,7-19H2,1-2H3/b5-3+,6-4+.
What are the key properties of 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate?
4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate has a molecular weight of 399.57 g/mol, XLogP of 1.54, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl-bis[(E)-2-hydroxyoct-6-enyl]azaniumyl]butanoate is sourced from PubChem (CID 177409827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).