dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium

C17H38N4O2+2 — CID 72569937

IUPACdimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium
SMILESCCCOCC[N+](C)(C)C=CCNC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C17H37N4O2/c1-7-15-23-16-14-21(5,6)13-9-11-19-17(22)18-10-8-12-20(2,3)4/h9,13H,7-8,10-12,14-16H2,1-6H3,(H-,18,19,22)/q+1/p+1
InChIKeyITKJOBVNZHJXFJ-UHFFFAOYSA-O
MW330.52 g/mol
LogP1.40
Rot. Bonds12

About dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium

dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium (PubChem CID 72569937) has the molecular formula C17H38N4O2+2 and a molecular weight of 330.52 g/mol. Its IUPAC name is dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium.

Molecular Properties

Compound Namedimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium
PubChem CID72569937
Molecular FormulaC17H38N4O2+2
Molecular Weight330.52 g/mol
Exact Mass330.30
IUPAC Namedimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium
SMILESCCCOCC[N+](C)(C)C=CCNC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C17H37N4O2/c1-7-15-23-16-14-21(5,6)13-9-11-19-17(22)18-10-8-12-20(2,3)4/h9,13H,7-8,10-12,14-16H2,1-6H3,(H-,18,19,22)/q+1/p+1
InChIKeyITKJOBVNZHJXFJ-UHFFFAOYSA-O
XLogP1.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium?
The IUPAC name of dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium (CID 72569937) is dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium.
What is the SMILES notation for dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium?
The canonical SMILES for dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium is CCCOCC[N+](C)(C)C=CCNC(=O)NCCC[N+](C)(C)C.
What is the InChIKey of dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium?
The InChIKey is ITKJOBVNZHJXFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H37N4O2/c1-7-15-23-16-14-21(5,6)13-9-11-19-17(22)18-10-8-12-20(2,3)4/h9,13H,7-8,10-12,14-16H2,1-6H3,(H-,18,19,22)/q+1/p+1.
What are the key properties of dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium?
dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium has a molecular weight of 330.52 g/mol, XLogP of 1.40, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-propoxyethyl)-[3-[3-(trimethylazaniumyl)propylcarbamoylamino]prop-1-enyl]azanium is sourced from PubChem (CID 72569937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).