ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium

C29H59N3O9+2 — CID 91080331

IUPACethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium
SMILESC=C(C)C(=O)NCCOCC(O)COCC[N+](C)(C)CC.C=CC(=O)OCCOCC(O)COCC[N+](C)(C)CC
InChIInChI=1S/C15H30N2O4.C14H28NO5/c1-6-17(4,5)8-10-21-12-14(18)11-20-9-7-16-15(19)13(2)3;1-5-14(17)20-10-9-19-12-13(16)11-18-8-7-15(3,4)6-2/h14,18H,2,6-12H2,1,3-5H3;5,13,16H,1,6-12H2,2-4H3/q;+1/p+1
InChIKeyQFCCGGOBVUVWFS-UHFFFAOYSA-O
MW593.80 g/mol
LogP0.38
Rot. Bonds24

About ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium

ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium (PubChem CID 91080331) has the molecular formula C29H59N3O9+2 and a molecular weight of 593.80 g/mol. Its IUPAC name is ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium
PubChem CID91080331
Molecular FormulaC29H59N3O9+2
Molecular Weight593.80 g/mol
Exact Mass593.42
IUPAC Nameethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium
SMILESC=C(C)C(=O)NCCOCC(O)COCC[N+](C)(C)CC.C=CC(=O)OCCOCC(O)COCC[N+](C)(C)CC
InChIInChI=1S/C15H30N2O4.C14H28NO5/c1-6-17(4,5)8-10-21-12-14(18)11-20-9-7-16-15(19)13(2)3;1-5-14(17)20-10-9-19-12-13(16)11-18-8-7-15(3,4)6-2/h14,18H,2,6-12H2,1,3-5H3;5,13,16H,1,6-12H2,2-4H3/q;+1/p+1
InChIKeyQFCCGGOBVUVWFS-UHFFFAOYSA-O
XLogP0.38
TPSA132.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.80
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium?
The IUPAC name of ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium (CID 91080331) is ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium.
What is the SMILES notation for ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium?
The canonical SMILES for ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium is C=C(C)C(=O)NCCOCC(O)COCC[N+](C)(C)CC.C=CC(=O)OCCOCC(O)COCC[N+](C)(C)CC.
What is the InChIKey of ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium?
The InChIKey is QFCCGGOBVUVWFS-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H30N2O4.C14H28NO5/c1-6-17(4,5)8-10-21-12-14(18)11-20-9-7-16-15(19)13(2)3;1-5-14(17)20-10-9-19-12-13(16)11-18-8-7-15(3,4)6-2/h14,18H,2,6-12H2,1,3-5H3;5,13,16H,1,6-12H2,2-4H3/q;+1/p+1.
What are the key properties of ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium?
ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium has a molecular weight of 593.80 g/mol, XLogP of 0.38, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[2-hydroxy-3-[2-(2-methylprop-2-enoylamino)ethoxy]propoxy]ethyl]-dimethylazanium;ethyl-[2-[2-hydroxy-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 91080331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).