trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide

C17H38I2N4O4 — CID 145453343

IUPACtrimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)NCCCCCNC(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C17H36N4O4.2HI/c1-20(2,3)12-14-24-16(22)18-10-8-7-9-11-19-17(23)25-15-13-21(4,5)6;;/h7-15H2,1-6H3;2*1H
InChIKeyRIHNDBBEVHXIOG-UHFFFAOYSA-N
MW616.32 g/mol
LogP-4.97
Rot. Bonds12

About trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide

trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide (PubChem CID 145453343) has the molecular formula C17H38I2N4O4 and a molecular weight of 616.32 g/mol. Its IUPAC name is trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide
PubChem CID145453343
Molecular FormulaC17H38I2N4O4
Molecular Weight616.32 g/mol
Exact Mass616.10
IUPAC Nametrimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)NCCCCCNC(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C17H36N4O4.2HI/c1-20(2,3)12-14-24-16(22)18-10-8-7-9-11-19-17(23)25-15-13-21(4,5)6;;/h7-15H2,1-6H3;2*1H
InChIKeyRIHNDBBEVHXIOG-UHFFFAOYSA-N
XLogP-4.97
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.32
LogP ≤ 5-4.97
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-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide (CID 145453343) is trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide is C[N+](C)(C)CCOC(=O)NCCCCCNC(=O)OCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide?
The InChIKey is RIHNDBBEVHXIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O4.2HI/c1-20(2,3)12-14-24-16(22)18-10-8-7-9-11-19-17(23)25-15-13-21(4,5)6;;/h7-15H2,1-6H3;2*1H.
What are the key properties of trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide?
trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide has a molecular weight of 616.32 g/mol, XLogP of -4.97, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[5-[2-(trimethylazaniumyl)ethoxycarbonylamino]pentylcarbamoyloxy]ethyl]azanium diiodide is sourced from PubChem (CID 145453343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).