trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide

C16H36I2N4O4 — CID 138319501

IUPACtrimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)NCCCCNC(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C16H34N4O4.2HI/c1-19(2,3)11-13-23-15(21)17-9-7-8-10-18-16(22)24-14-12-20(4,5)6;;/h7-14H2,1-6H3;2*1H
InChIKeyYXABQFGLDJVKDG-UHFFFAOYSA-N
MW602.30 g/mol
LogP-5.36
Rot. Bonds11

About trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide

trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide (PubChem CID 138319501) has the molecular formula C16H36I2N4O4 and a molecular weight of 602.30 g/mol. Its IUPAC name is trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide
PubChem CID138319501
Molecular FormulaC16H36I2N4O4
Molecular Weight602.30 g/mol
Exact Mass602.08
IUPAC Nametrimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)NCCCCNC(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C16H34N4O4.2HI/c1-19(2,3)11-13-23-15(21)17-9-7-8-10-18-16(22)24-14-12-20(4,5)6;;/h7-14H2,1-6H3;2*1H
InChIKeyYXABQFGLDJVKDG-UHFFFAOYSA-N
XLogP-5.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.30
LogP ≤ 5-5.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide (CID 138319501) is trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide is C[N+](C)(C)CCOC(=O)NCCCCNC(=O)OCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide?
The InChIKey is YXABQFGLDJVKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O4.2HI/c1-19(2,3)11-13-23-15(21)17-9-7-8-10-18-16(22)24-14-12-20(4,5)6;;/h7-14H2,1-6H3;2*1H.
What are the key properties of trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide?
trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide has a molecular weight of 602.30 g/mol, XLogP of -5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[4-[2-(trimethylazaniumyl)ethoxycarbonylamino]butylcarbamoyloxy]ethyl]azanium diiodide is sourced from PubChem (CID 138319501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).