azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate

C26H50N2O6 — CID 20838809

IUPACazanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)/C=C\C(=O)[O-].[NH4+]
InChIInChI=1S/C26H47NO6.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31;/h18-19,28H,2-17,20-23H2,1H3,(H,30,31);1H3/b19-18-;
InChIKeyQDKFUFOGZSSRJW-TVWXOORISA-N
MW486.69 g/mol
LogP4.29
Rot. Bonds23

About azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate

azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate (PubChem CID 20838809) has the molecular formula C26H50N2O6 and a molecular weight of 486.69 g/mol. Its IUPAC name is azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameazanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate
PubChem CID20838809
Molecular FormulaC26H50N2O6
Molecular Weight486.69 g/mol
Exact Mass486.37
IUPAC Nameazanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)/C=C\C(=O)[O-].[NH4+]
InChIInChI=1S/C26H47NO6.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31;/h18-19,28H,2-17,20-23H2,1H3,(H,30,31);1H3/b19-18-;
InChIKeyQDKFUFOGZSSRJW-TVWXOORISA-N
XLogP4.29
TPSA143.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.69
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate?
The IUPAC name of azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate (CID 20838809) is azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate.
What is the SMILES notation for azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate?
The canonical SMILES for azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate is CCCCCCCCCCCCCCCCCC(=O)N(CCO)CCOC(=O)/C=C\C(=O)[O-].[NH4+].
What is the InChIKey of azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate?
The InChIKey is QDKFUFOGZSSRJW-TVWXOORISA-N. The full InChI is InChI=1S/C26H47NO6.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(29)27(20-22-28)21-23-33-26(32)19-18-25(30)31;/h18-19,28H,2-17,20-23H2,1H3,(H,30,31);1H3/b19-18-;.
What are the key properties of azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate?
azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate has a molecular weight of 486.69 g/mol, XLogP of 4.29, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (Z)-4-[2-[2-hydroxyethyl(octadecanoyl)amino]ethoxy]-4-oxobut-2-enoate is sourced from PubChem (CID 20838809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).