dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium

C22H48N3O6+3 — CID 5282454

IUPACdimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium
SMILESC[N+](C)(C/C=C/C[N+](CCO)(CCO)CCO)C/C=C/C[N+](CCO)(CCO)CCO
InChIInChI=1S/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3/b5-3+,6-4+
InChIKeyYOANRIBNDKBHCR-GGWOSOGESA-N
MW450.64 g/mol
LogP-2.24
Rot. Bonds20

About dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium

dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium (PubChem CID 5282454) has the molecular formula C22H48N3O6+3 and a molecular weight of 450.64 g/mol. Its IUPAC name is dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium.

Molecular Properties

Compound Namedimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium
PubChem CID5282454
Molecular FormulaC22H48N3O6+3
Molecular Weight450.64 g/mol
Exact Mass450.35
IUPAC Namedimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium
SMILESC[N+](C)(C/C=C/C[N+](CCO)(CCO)CCO)C/C=C/C[N+](CCO)(CCO)CCO
InChIInChI=1S/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3/b5-3+,6-4+
InChIKeyYOANRIBNDKBHCR-GGWOSOGESA-N
XLogP-2.24
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.64
LogP ≤ 5-2.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium?
The IUPAC name of dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium (CID 5282454) is dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium.
What is the SMILES notation for dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium?
The canonical SMILES for dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium is C[N+](C)(C/C=C/C[N+](CCO)(CCO)CCO)C/C=C/C[N+](CCO)(CCO)CCO.
What is the InChIKey of dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium?
The InChIKey is YOANRIBNDKBHCR-GGWOSOGESA-N. The full InChI is InChI=1S/C22H48N3O6/c1-23(2,7-3-5-9-24(11-17-26,12-18-27)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31/h3-6,26-31H,7-22H2,1-2H3/q+3/b5-3+,6-4+.
What are the key properties of dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium?
dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium has a molecular weight of 450.64 g/mol, XLogP of -2.24, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl]azanium is sourced from PubChem (CID 5282454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).