triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide

C24H52I2N4O4 — CID 135121805

IUPACtriethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide
SMILESCC[N+](CC)(CC)CCOC(=O)NCCCCCCNC(=O)OCC[N+](CC)(CC)CC.[I-].[I-]
InChIInChI=1S/C24H50N4O4.2HI/c1-7-27(8-2,9-3)19-21-31-23(29)25-17-15-13-14-16-18-26-24(30)32-22-20-28(10-4,11-5)12-6;;/h7-22H2,1-6H3;2*1H
InChIKeyINYYZAAHOSEKPI-UHFFFAOYSA-N
MW714.51 g/mol
LogP-2.24
Rot. Bonds19

About triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide

triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide (PubChem CID 135121805) has the molecular formula C24H52I2N4O4 and a molecular weight of 714.51 g/mol. Its IUPAC name is triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide.

Molecular Properties

Compound Nametriethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide
PubChem CID135121805
Molecular FormulaC24H52I2N4O4
Molecular Weight714.51 g/mol
Exact Mass714.21
IUPAC Nametriethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide
SMILESCC[N+](CC)(CC)CCOC(=O)NCCCCCCNC(=O)OCC[N+](CC)(CC)CC.[I-].[I-]
InChIInChI=1S/C24H50N4O4.2HI/c1-7-27(8-2,9-3)19-21-31-23(29)25-17-15-13-14-16-18-26-24(30)32-22-20-28(10-4,11-5)12-6;;/h7-22H2,1-6H3;2*1H
InChIKeyINYYZAAHOSEKPI-UHFFFAOYSA-N
XLogP-2.24
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.51
LogP ≤ 5-2.24
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 triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide?
The IUPAC name of triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide (CID 135121805) is triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide.
What is the SMILES notation for triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide?
The canonical SMILES for triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide is CC[N+](CC)(CC)CCOC(=O)NCCCCCCNC(=O)OCC[N+](CC)(CC)CC.[I-].[I-].
What is the InChIKey of triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide?
The InChIKey is INYYZAAHOSEKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N4O4.2HI/c1-7-27(8-2,9-3)19-21-31-23(29)25-17-15-13-14-16-18-26-24(30)32-22-20-28(10-4,11-5)12-6;;/h7-22H2,1-6H3;2*1H.
What are the key properties of triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide?
triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide has a molecular weight of 714.51 g/mol, XLogP of -2.24, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[2-[6-[2-(triethylazaniumyl)ethoxycarbonylamino]hexylcarbamoyloxy]ethyl]azanium diiodide is sourced from PubChem (CID 135121805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).