trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide

C22H48I2N4O4 — CID 145453355

IUPACtrimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)NCCCCCCCCCCNC(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C22H46N4O4.2HI/c1-25(2,3)17-19-29-21(27)23-15-13-11-9-7-8-10-12-14-16-24-22(28)30-20-18-26(4,5)6;;/h7-20H2,1-6H3;2*1H
InChIKeyZKCXKWKQFWWRMA-UHFFFAOYSA-N
MW686.46 g/mol
LogP-3.02
Rot. Bonds17

About trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide

trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide (PubChem CID 145453355) has the molecular formula C22H48I2N4O4 and a molecular weight of 686.46 g/mol. Its IUPAC name is trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide
PubChem CID145453355
Molecular FormulaC22H48I2N4O4
Molecular Weight686.46 g/mol
Exact Mass686.18
IUPAC Nametrimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide
SMILESC[N+](C)(C)CCOC(=O)NCCCCCCCCCCNC(=O)OCC[N+](C)(C)C.[I-].[I-]
InChIInChI=1S/C22H46N4O4.2HI/c1-25(2,3)17-19-29-21(27)23-15-13-11-9-7-8-10-12-14-16-24-22(28)30-20-18-26(4,5)6;;/h7-20H2,1-6H3;2*1H
InChIKeyZKCXKWKQFWWRMA-UHFFFAOYSA-N
XLogP-3.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.46
LogP ≤ 5-3.02
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-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide?
The IUPAC name of trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide (CID 145453355) is trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide.
What is the SMILES notation for trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide?
The canonical SMILES for trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide is C[N+](C)(C)CCOC(=O)NCCCCCCCCCCNC(=O)OCC[N+](C)(C)C.[I-].[I-].
What is the InChIKey of trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide?
The InChIKey is ZKCXKWKQFWWRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N4O4.2HI/c1-25(2,3)17-19-29-21(27)23-15-13-11-9-7-8-10-12-14-16-24-22(28)30-20-18-26(4,5)6;;/h7-20H2,1-6H3;2*1H.
What are the key properties of trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide?
trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide has a molecular weight of 686.46 g/mol, XLogP of -3.02, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-[10-[2-(trimethylazaniumyl)ethoxycarbonylamino]decylcarbamoyloxy]ethyl]azanium diiodide is sourced from PubChem (CID 145453355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).