benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide

C26H52ClIN4O4 — CID 157323282

IUPACbenzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide
SMILESCC.CC.CC.CCNC(=O)NCC.Cl.I.O=C(NCO)NCO.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C5H12N2O.C3H8N2O3.3C2H6.ClH.HI/c2*1-2-4-6-5-3-1;1-3-6-5(8)7-4-2;6-1-4-3(8)5-2-7;3*1-2;;/h2*1-6H;3-4H2,1-2H3,(H2,6,7,8);6-7H,1-2H2,(H2,4,5,8);3*1-2H3;2*1H
InChIKeyCACOAGXVVNIGEE-UHFFFAOYSA-N
MW647.08 g/mol
LogP6.00
Rot. Bonds4

About benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide

benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide (PubChem CID 157323282) has the molecular formula C26H52ClIN4O4 and a molecular weight of 647.08 g/mol. Its IUPAC name is benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide.

Molecular Properties

Compound Namebenzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide
PubChem CID157323282
Molecular FormulaC26H52ClIN4O4
Molecular Weight647.08 g/mol
Exact Mass646.27
IUPAC Namebenzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide
SMILESCC.CC.CC.CCNC(=O)NCC.Cl.I.O=C(NCO)NCO.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C5H12N2O.C3H8N2O3.3C2H6.ClH.HI/c2*1-2-4-6-5-3-1;1-3-6-5(8)7-4-2;6-1-4-3(8)5-2-7;3*1-2;;/h2*1-6H;3-4H2,1-2H3,(H2,6,7,8);6-7H,1-2H2,(H2,4,5,8);3*1-2H3;2*1H
InChIKeyCACOAGXVVNIGEE-UHFFFAOYSA-N
XLogP6.00
TPSA122.72 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.08
LogP ≤ 56.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Benzene;1,3-diethylurea;ethane
CID 91153221
Benzene;bis(1,3-diethylurea);ethane;ethanol;oxirane
CID 157349182
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
Benzene;bis(1,3-diethylurea);ethane;triiodide
CID 162060774

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide?
The IUPAC name of benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide (CID 157323282) is benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide.
What is the SMILES notation for benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide?
The canonical SMILES for benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide is CC.CC.CC.CCNC(=O)NCC.Cl.I.O=C(NCO)NCO.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide?
The InChIKey is CACOAGXVVNIGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C5H12N2O.C3H8N2O3.3C2H6.ClH.HI/c2*1-2-4-6-5-3-1;1-3-6-5(8)7-4-2;6-1-4-3(8)5-2-7;3*1-2;;/h2*1-6H;3-4H2,1-2H3,(H2,6,7,8);6-7H,1-2H2,(H2,4,5,8);3*1-2H3;2*1H.
What are the key properties of benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide?
benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide has a molecular weight of 647.08 g/mol, XLogP of 6.00, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-bis(hydroxymethyl)urea;1,3-diethylurea;ethane;hydrochloride;hydroiodide is sourced from PubChem (CID 157323282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).