2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate

C21H39NO5 — CID 177442494

IUPAC2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate
SMILESCCCCC/C=C(\O)C[N+](CCO)(C/C(O)=C/CCCCC)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/h12-13,18,23H,4-11,14-17H2,1-3H3,(H2-,24,25,26,27)/b19-12-,20-13-
InChIKeyQVBWTGSXRWHPLO-YXZJEIOKSA-N
MW385.55 g/mol
LogP2.98
Rot. Bonds16

About 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate

2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate (PubChem CID 177442494) has the molecular formula C21H39NO5 and a molecular weight of 385.55 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate.

Molecular Properties

Compound Name2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate
PubChem CID177442494
Molecular FormulaC21H39NO5
Molecular Weight385.55 g/mol
Exact Mass385.28
IUPAC Name2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate
SMILESCCCCC/C=C(\O)C[N+](CCO)(C/C(O)=C/CCCCC)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/h12-13,18,23H,4-11,14-17H2,1-3H3,(H2-,24,25,26,27)/b19-12-,20-13-
InChIKeyQVBWTGSXRWHPLO-YXZJEIOKSA-N
XLogP2.98
TPSA100.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(Z)-2-hydroxyoct-2-enyl]-dipentylazaniumyl]propanoate
CID 177384303
1-carboxypropyl-(2-hydroxyethyl)-bis[(Z)-2-hydroxyoct-2-enyl]azanium
CID 101276057
2-[bis(2-hydroxyethyl)-(2-octoxyethyl)azaniumyl]propanoate
CID 177422876
4-[dibutyl-[(Z)-2-hydroxyoct-2-enyl]azaniumyl]butanoate
CID 177383693
2-[bis(hydroxymethyl)-[[(E)-oct-1-enoxy]methyl]azaniumyl]propanoate
CID 177475838
2-carboxyethyl-[(Z)-2-hydroxyoct-2-enyl]-dipentylazanium
CID 101276781
2-[bis(1-carboxyethyl)-[(E)-henicos-3-enyl]azaniumyl]propanoate
CID 177495025
2-[bis(1-carboxyethyl)-[(E)-docos-6-enyl]azaniumyl]propanoate
CID 177445197
2-[bis(1-carboxyethyl)-[(E)-hexadec-11-enyl]azaniumyl]propanoate
CID 177433078
2-[bis(1-carboxyethyl)-[(E)-tetracos-15-enyl]azaniumyl]propanoate
CID 177494343
2-[bis(1-carboxyethyl)-[(E)-pentadec-1-enyl]azaniumyl]propanoate
CID 177492526
bis(1-carboxyethyl)-(2-hydroxyethyl)-[(E)-oct-1-enyl]azanium
CID 101279614

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate?
The IUPAC name of 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate (CID 177442494) is 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate.
What is the SMILES notation for 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate?
The canonical SMILES for 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate is CCCCC/C=C(\O)C[N+](CCO)(C/C(O)=C/CCCCC)C(C)C(=O)[O-].
What is the InChIKey of 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate?
The InChIKey is QVBWTGSXRWHPLO-YXZJEIOKSA-N. 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/h12-13,18,23H,4-11,14-17H2,1-3H3,(H2-,24,25,26,27)/b19-12-,20-13-.
What are the key properties of 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate?
2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate has a molecular weight of 385.55 g/mol, XLogP of 2.98, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-bis[(Z)-2-hydroxyoct-2-enyl]azaniumyl]propanoate is sourced from PubChem (CID 177442494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).