benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine

C32H56I2N2O3 — CID 160982785

IUPACbenzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine
SMILESCC.CC.CC.CC.CNC(=O)NC.COC(C)=O.II.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C6H6.C3H8N2O.C3H6O2.4C2H6.I2/c3*1-2-4-6-5-3-1;1-4-3(6)5-2;1-3(4)5-2;5*1-2/h3*1-6H;1-2H3,(H2,4,5,6);1-2H3;4*1-2H3;
InChIKeySZSQHSGKIPSAGK-UHFFFAOYSA-N
MW770.62 g/mol
LogP10.66
Rot. Bonds

About benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine

benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine (PubChem CID 160982785) has the molecular formula C32H56I2N2O3 and a molecular weight of 770.62 g/mol. Its IUPAC name is benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine.

Molecular Properties

Compound Namebenzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine
PubChem CID160982785
Molecular FormulaC32H56I2N2O3
Molecular Weight770.62 g/mol
Exact Mass770.24
IUPAC Namebenzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine
SMILESCC.CC.CC.CC.CNC(=O)NC.COC(C)=O.II.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C6H6.C3H8N2O.C3H6O2.4C2H6.I2/c3*1-2-4-6-5-3-1;1-4-3(6)5-2;1-3(4)5-2;5*1-2/h3*1-6H;1-2H3,(H2,4,5,6);1-2H3;4*1-2H3;
InChIKeySZSQHSGKIPSAGK-UHFFFAOYSA-N
XLogP10.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.62
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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;1,3-dimethylurea;ethane;methyl acetate;molecular iodine?
The IUPAC name of benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine (CID 160982785) is benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine.
What is the SMILES notation for benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine?
The canonical SMILES for benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine is CC.CC.CC.CC.CNC(=O)NC.COC(C)=O.II.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine?
The InChIKey is SZSQHSGKIPSAGK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C6H6.C3H8N2O.C3H6O2.4C2H6.I2/c3*1-2-4-6-5-3-1;1-4-3(6)5-2;1-3(4)5-2;5*1-2/h3*1-6H;1-2H3,(H2,4,5,6);1-2H3;4*1-2H3;.
What are the key properties of benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine?
benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine has a molecular weight of 770.62 g/mol, XLogP of 10.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine is sourced from PubChem (CID 160982785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).