2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium

C13H26NO3+ — CID 87091976

IUPAC2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium
SMILESC=CCOCC[N+](C)(CCO)CCOCC=C
InChIInChI=1S/C13H26NO3/c1-4-10-16-12-7-14(3,6-9-15)8-13-17-11-5-2/h4-5,15H,1-2,6-13H2,3H3/q+1
InChIKeyLBQPSACNDYIKMD-UHFFFAOYSA-N
MW244.35 g/mol
LogP0.83
Rot. Bonds12

About 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium

2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium (PubChem CID 87091976) has the molecular formula C13H26NO3+ and a molecular weight of 244.35 g/mol. Its IUPAC name is 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium.

Molecular Properties

Compound Name2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium
PubChem CID87091976
Molecular FormulaC13H26NO3+
Molecular Weight244.35 g/mol
Exact Mass244.19
IUPAC Name2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium
SMILESC=CCOCC[N+](C)(CCO)CCOCC=C
InChIInChI=1S/C13H26NO3/c1-4-10-16-12-7-14(3,6-9-15)8-13-17-11-5-2/h4-5,15H,1-2,6-13H2,3H3/q+1
InChIKeyLBQPSACNDYIKMD-UHFFFAOYSA-N
XLogP0.83
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.35
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium?
The IUPAC name of 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium (CID 87091976) is 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium.
What is the SMILES notation for 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium?
The canonical SMILES for 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium is C=CCOCC[N+](C)(CCO)CCOCC=C.
What is the InChIKey of 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium?
The InChIKey is LBQPSACNDYIKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO3/c1-4-10-16-12-7-14(3,6-9-15)8-13-17-11-5-2/h4-5,15H,1-2,6-13H2,3H3/q+1.
What are the key properties of 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium?
2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium has a molecular weight of 244.35 g/mol, XLogP of 0.83, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl-methyl-bis(2-prop-2-enoxyethyl)azanium is sourced from PubChem (CID 87091976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).