2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium

C13H27N2O4+ — CID 58085082

IUPAC2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium
SMILESC=CC(=O)NCCOCCOCC[N+](C)(C)CCO
InChIInChI=1S/C13H26N2O4/c1-4-13(17)14-5-9-18-11-12-19-10-7-15(2,3)6-8-16/h4,16H,1,5-12H2,2-3H3/p+1
InChIKeyDDEVSVIFIMDJTN-UHFFFAOYSA-O
MW275.37 g/mol
LogP-0.61
Rot. Bonds12

About 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium

2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium (PubChem CID 58085082) has the molecular formula C13H27N2O4+ and a molecular weight of 275.37 g/mol. Its IUPAC name is 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium.

Molecular Properties

Compound Name2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium
PubChem CID58085082
Molecular FormulaC13H27N2O4+
Molecular Weight275.37 g/mol
Exact Mass275.20
IUPAC Name2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium
SMILESC=CC(=O)NCCOCCOCC[N+](C)(C)CCO
InChIInChI=1S/C13H26N2O4/c1-4-13(17)14-5-9-18-11-12-19-10-7-15(2,3)6-8-16/h4,16H,1,5-12H2,2-3H3/p+1
InChIKeyDDEVSVIFIMDJTN-UHFFFAOYSA-O
XLogP-0.61
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 5-0.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium?
The IUPAC name of 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium (CID 58085082) is 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium.
What is the SMILES notation for 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium?
The canonical SMILES for 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium is C=CC(=O)NCCOCCOCC[N+](C)(C)CCO.
What is the InChIKey of 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium?
The InChIKey is DDEVSVIFIMDJTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H26N2O4/c1-4-13(17)14-5-9-18-11-12-19-10-7-15(2,3)6-8-16/h4,16H,1,5-12H2,2-3H3/p+1.
What are the key properties of 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium?
2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium has a molecular weight of 275.37 g/mol, XLogP of -0.61, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-dimethyl-[2-[2-[2-(prop-2-enoylamino)ethoxy]ethoxy]ethyl]azanium is sourced from PubChem (CID 58085082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).