benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane

C34H70N4O4 — CID 157349182

IUPACbenzene;bis(1,3-diethylurea);ethane;ethanol;oxirane
SMILESC1CO1.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.CCO.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H12N2O.C2H4O.C2H6O.4C2H6/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;1-2-3-1;1-2-3;4*1-2/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);1-2H2;3H,2H2,1H3;4*1-2H3
InChIKeyBHIDMXLGNAOHJV-UHFFFAOYSA-N
MW598.96 g/mol
LogP8.14
Rot. Bonds4

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

benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane (PubChem CID 157349182) has the molecular formula C34H70N4O4 and a molecular weight of 598.96 g/mol. Its IUPAC name is benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane.

Molecular Properties

Compound Namebenzene;bis(1,3-diethylurea);ethane;ethanol;oxirane
PubChem CID157349182
Molecular FormulaC34H70N4O4
Molecular Weight598.96 g/mol
Exact Mass598.54
IUPAC Namebenzene;bis(1,3-diethylurea);ethane;ethanol;oxirane
SMILESC1CO1.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.CCO.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H12N2O.C2H4O.C2H6O.4C2H6/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;1-2-3-1;1-2-3;4*1-2/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);1-2H2;3H,2H2,1H3;4*1-2H3
InChIKeyBHIDMXLGNAOHJV-UHFFFAOYSA-N
XLogP8.14
TPSA115.02 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.96
LogP ≤ 58.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Benzene;1,3-diethylurea;ethane
CID 91153221
1-[(Z)-8-[tert-butyl(diphenyl)silyl]oxyoct-5-enyl]-3-pentylurea;1-[(Z)-8-hydroxyoct-5-enyl]-3-pentylurea
CID 157147139
Benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide
CID 157323282
Benzene;bis(1,3-diethylurea);ethane
CID 157658998
Benzene;bis(1,3-diethylurea);ethane;vanadium
CID 157962896
Benzene;bis(1,3-diethylurea);ethane;triiodovanadium
CID 158374455
Benzene;bis(1,3-diethylurea);ethane;molecular iodine
CID 158917864
Benzene;bis(1,3-diethylurea);diiodovanadium;ethane
CID 159067951
1-[(Z)-10-[tert-butyl(diphenyl)silyl]oxydec-5-enyl]-3-pentylurea;1-[(Z)-10-hydroxydec-5-enyl]-3-pentylurea
CID 159630745
Benzene;bis(1,3-diethylurea);ethane;triiodide
CID 162060774

Frequently Asked Questions

What is the IUPAC name of benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane?
The IUPAC name of benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane (CID 157349182) is benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane.
What is the SMILES notation for benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane?
The canonical SMILES for benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane is C1CO1.CC.CC.CC.CC.CCNC(=O)NCC.CCNC(=O)NCC.CCO.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane?
The InChIKey is BHIDMXLGNAOHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2C5H12N2O.C2H4O.C2H6O.4C2H6/c2*1-2-4-6-5-3-1;2*1-3-6-5(8)7-4-2;1-2-3-1;1-2-3;4*1-2/h2*1-6H;2*3-4H2,1-2H3,(H2,6,7,8);1-2H2;3H,2H2,1H3;4*1-2H3.
What are the key properties of benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane?
benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane has a molecular weight of 598.96 g/mol, XLogP of 8.14, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane is sourced from PubChem (CID 157349182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).