benzene;bis(1,3-diethylurea);ethane;triiodide

C32H66I3N4O2- — CID 162060774

IUPACbenzene;bis(1,3-diethylurea);ethane;triiodide
SMILESCC.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.I[I-]I.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H12N2O.5C2H6.I3/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;5*1-2;1-3-2/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);5*1-2H3;/q;;;;;;;;;-1
InChIKeyVFAHDJSEDDKRMU-UHFFFAOYSA-N
MW919.62 g/mol
LogP7.93
Rot. Bonds4

About benzene;bis(1,3-diethylurea);ethane;triiodide

benzene;bis(1,3-diethylurea);ethane;triiodide (PubChem CID 162060774) has the molecular formula C32H66I3N4O2- and a molecular weight of 919.62 g/mol. Its IUPAC name is benzene;bis(1,3-diethylurea);ethane;triiodide.

Molecular Properties

Compound Namebenzene;bis(1,3-diethylurea);ethane;triiodide
PubChem CID162060774
Molecular FormulaC32H66I3N4O2-
Molecular Weight919.62 g/mol
Exact Mass919.23
IUPAC Namebenzene;bis(1,3-diethylurea);ethane;triiodide
SMILESCC.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.I[I-]I.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H12N2O.5C2H6.I3/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;5*1-2;1-3-2/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);5*1-2H3;/q;;;;;;;;;-1
InChIKeyVFAHDJSEDDKRMU-UHFFFAOYSA-N
XLogP7.93
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.62
LogP ≤ 57.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene;bis(1,3-diethylurea);ethane;triiodide?
The IUPAC name of benzene;bis(1,3-diethylurea);ethane;triiodide (CID 162060774) is benzene;bis(1,3-diethylurea);ethane;triiodide.
What is the SMILES notation for benzene;bis(1,3-diethylurea);ethane;triiodide?
The canonical SMILES for benzene;bis(1,3-diethylurea);ethane;triiodide is CC.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.I[I-]I.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(1,3-diethylurea);ethane;triiodide?
The InChIKey is VFAHDJSEDDKRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2C5H12N2O.5C2H6.I3/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;5*1-2;1-3-2/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);5*1-2H3;/q;;;;;;;;;-1.
What are the key properties of benzene;bis(1,3-diethylurea);ethane;triiodide?
benzene;bis(1,3-diethylurea);ethane;triiodide has a molecular weight of 919.62 g/mol, XLogP of 7.93, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1,3-diethylurea);ethane;triiodide is sourced from PubChem (CID 162060774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).