4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide

C18H42IN2O+ — CID 54600006

IUPAC4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide
SMILESCCC[N+](C)(C)CCCCOCCCC[N+](C)(C)CCC.[I-]
InChIInChI=1S/C18H42N2O.HI/c1-7-13-19(3,4)15-9-11-17-21-18-12-10-16-20(5,6)14-8-2;/h7-18H2,1-6H3;1H/q+2;/p-1
InChIKeyXNDFVZVXAXNUAT-UHFFFAOYSA-M
MW429.45 g/mol
LogP0.54
Rot. Bonds14

About 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide

4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide (PubChem CID 54600006) has the molecular formula C18H42IN2O+ and a molecular weight of 429.45 g/mol. Its IUPAC name is 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide.

Molecular Properties

Compound Name4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide
PubChem CID54600006
Molecular FormulaC18H42IN2O+
Molecular Weight429.45 g/mol
Exact Mass429.23
IUPAC Name4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide
SMILESCCC[N+](C)(C)CCCCOCCCC[N+](C)(C)CCC.[I-]
InChIInChI=1S/C18H42N2O.HI/c1-7-13-19(3,4)15-9-11-17-21-18-12-10-16-20(5,6)14-8-2;/h7-18H2,1-6H3;1H/q+2;/p-1
InChIKeyXNDFVZVXAXNUAT-UHFFFAOYSA-M
XLogP0.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide?
The IUPAC name of 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide (CID 54600006) is 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide.
What is the SMILES notation for 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide?
The canonical SMILES for 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide is CCC[N+](C)(C)CCCCOCCCC[N+](C)(C)CCC.[I-].
What is the InChIKey of 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide?
The InChIKey is XNDFVZVXAXNUAT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H42N2O.HI/c1-7-13-19(3,4)15-9-11-17-21-18-12-10-16-20(5,6)14-8-2;/h7-18H2,1-6H3;1H/q+2;/p-1.
What are the key properties of 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide?
4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide has a molecular weight of 429.45 g/mol, XLogP of 0.54, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[dimethyl(propyl)azaniumyl]butoxy]butyl-dimethyl-propylazanium iodide is sourced from PubChem (CID 54600006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).