dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium

C16H38N4O2+2 — CID 20822750

IUPACdimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium
SMILESCCCOCC[N+](C)(C)CCNC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C16H37N4O2/c1-7-14-22-15-13-20(5,6)12-10-18-16(21)17-9-8-11-19(2,3)4/h7-15H2,1-6H3,(H-,17,18,21)/q+1/p+1
InChIKeyDWTJSNXDISYWQK-UHFFFAOYSA-O
MW318.51 g/mol
LogP0.88
Rot. Bonds12

About dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium

dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium (PubChem CID 20822750) has the molecular formula C16H38N4O2+2 and a molecular weight of 318.51 g/mol. Its IUPAC name is dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium
PubChem CID20822750
Molecular FormulaC16H38N4O2+2
Molecular Weight318.51 g/mol
Exact Mass318.30
IUPAC Namedimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium
SMILESCCCOCC[N+](C)(C)CCNC(=O)NCCC[N+](C)(C)C
InChIInChI=1S/C16H37N4O2/c1-7-14-22-15-13-20(5,6)12-10-18-16(21)17-9-8-11-19(2,3)4/h7-15H2,1-6H3,(H-,17,18,21)/q+1/p+1
InChIKeyDWTJSNXDISYWQK-UHFFFAOYSA-O
XLogP0.88
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 50.88
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)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium?
The IUPAC name of dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium (CID 20822750) is dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium?
The canonical SMILES for dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium is CCCOCC[N+](C)(C)CCNC(=O)NCCC[N+](C)(C)C.
What is the InChIKey of dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium?
The InChIKey is DWTJSNXDISYWQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H37N4O2/c1-7-14-22-15-13-20(5,6)12-10-18-16(21)17-9-8-11-19(2,3)4/h7-15H2,1-6H3,(H-,17,18,21)/q+1/p+1.
What are the key properties of dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium?
dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium has a molecular weight of 318.51 g/mol, XLogP of 0.88, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-propoxyethyl)-[2-[3-(trimethylazaniumyl)propylcarbamoylamino]ethyl]azanium is sourced from PubChem (CID 20822750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).