benzene;bis(1,3-diethylurea);ethane;molecular iodine

C32H66I2N4O2 — CID 158917864

IUPACbenzene;bis(1,3-diethylurea);ethane;molecular iodine
SMILESCC.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.II.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H12N2O.5C2H6.I2/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;6*1-2/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);5*1-2H3;
InChIKeyJHLOUGBFNBZCPK-UHFFFAOYSA-N
MW792.71 g/mol
LogP10.93
Rot. Bonds4

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

benzene;bis(1,3-diethylurea);ethane;molecular iodine (PubChem CID 158917864) has the molecular formula C32H66I2N4O2 and a molecular weight of 792.71 g/mol. Its IUPAC name is benzene;bis(1,3-diethylurea);ethane;molecular iodine.

Molecular Properties

Compound Namebenzene;bis(1,3-diethylurea);ethane;molecular iodine
PubChem CID158917864
Molecular FormulaC32H66I2N4O2
Molecular Weight792.71 g/mol
Exact Mass792.33
IUPAC Namebenzene;bis(1,3-diethylurea);ethane;molecular iodine
SMILESCC.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.II.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H12N2O.5C2H6.I2/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;6*1-2/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);5*1-2H3;
InChIKeyJHLOUGBFNBZCPK-UHFFFAOYSA-N
XLogP10.93
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.71
LogP ≤ 510.93
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;molecular iodine?
The IUPAC name of benzene;bis(1,3-diethylurea);ethane;molecular iodine (CID 158917864) is benzene;bis(1,3-diethylurea);ethane;molecular iodine.
What is the SMILES notation for benzene;bis(1,3-diethylurea);ethane;molecular iodine?
The canonical SMILES for benzene;bis(1,3-diethylurea);ethane;molecular iodine is CC.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.II.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(1,3-diethylurea);ethane;molecular iodine?
The InChIKey is JHLOUGBFNBZCPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2C5H12N2O.5C2H6.I2/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;6*1-2/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);5*1-2H3;.
What are the key properties of benzene;bis(1,3-diethylurea);ethane;molecular iodine?
benzene;bis(1,3-diethylurea);ethane;molecular iodine has a molecular weight of 792.71 g/mol, XLogP of 10.93, 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;molecular iodine is sourced from PubChem (CID 158917864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).