3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium

C18H42N4O2+2 — CID 21306285

IUPAC3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium
SMILESCCCOCC[N+](C)(CCC)CCCNC(=O)NCCC[NH+](C)C
InChIInChI=1S/C18H40N4O2/c1-6-13-22(5,15-17-24-16-7-2)14-9-11-20-18(23)19-10-8-12-21(3)4/h6-17H2,1-5H3,(H-,19,20,23)/p+2
InChIKeyLWPIDVNEOFIKAN-UHFFFAOYSA-P
MW346.56 g/mol
LogP0.49
Rot. Bonds15

About 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium

3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium (PubChem CID 21306285) has the molecular formula C18H42N4O2+2 and a molecular weight of 346.56 g/mol. Its IUPAC name is 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium.

Molecular Properties

Compound Name3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium
PubChem CID21306285
Molecular FormulaC18H42N4O2+2
Molecular Weight346.56 g/mol
Exact Mass346.33
IUPAC Name3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium
SMILESCCCOCC[N+](C)(CCC)CCCNC(=O)NCCC[NH+](C)C
InChIInChI=1S/C18H40N4O2/c1-6-13-22(5,15-17-24-16-7-2)14-9-11-20-18(23)19-10-8-12-21(3)4/h6-17H2,1-5H3,(H-,19,20,23)/p+2
InChIKeyLWPIDVNEOFIKAN-UHFFFAOYSA-P
XLogP0.49
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.56
LogP ≤ 50.49
H-Bond Donors ≤ 53
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 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium?
The IUPAC name of 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium (CID 21306285) is 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium.
What is the SMILES notation for 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium?
The canonical SMILES for 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium is CCCOCC[N+](C)(CCC)CCCNC(=O)NCCC[NH+](C)C.
What is the InChIKey of 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium?
The InChIKey is LWPIDVNEOFIKAN-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H40N4O2/c1-6-13-22(5,15-17-24-16-7-2)14-9-11-20-18(23)19-10-8-12-21(3)4/h6-17H2,1-5H3,(H-,19,20,23)/p+2.
What are the key properties of 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium?
3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium has a molecular weight of 346.56 g/mol, XLogP of 0.49, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylazaniumyl)propylcarbamoylamino]propyl-methyl-(2-propoxyethyl)-propylazanium is sourced from PubChem (CID 21306285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).