4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one

C17H30Br4N2O3 — CID 139925672

IUPAC4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one
SMILESCCC(OC)C(CC)N1C(=O)N(C(CC)C(CC)OC)C(Br)(Br)C1(Br)Br
InChIInChI=1S/C17H30Br4N2O3/c1-7-11(13(9-3)25-5)22-15(24)23(17(20,21)16(22,18)19)12(8-2)14(10-4)26-6/h11-14H,7-10H2,1-6H3
InChIKeySCWIPFHFHJREIO-UHFFFAOYSA-N
MW630.05 g/mol
LogP6.02
Rot. Bonds10

About 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one

4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one (PubChem CID 139925672) has the molecular formula C17H30Br4N2O3 and a molecular weight of 630.05 g/mol. Its IUPAC name is 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one.

Molecular Properties

Compound Name4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one
PubChem CID139925672
Molecular FormulaC17H30Br4N2O3
Molecular Weight630.05 g/mol
Exact Mass625.90
IUPAC Name4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one
SMILESCCC(OC)C(CC)N1C(=O)N(C(CC)C(CC)OC)C(Br)(Br)C1(Br)Br
InChIInChI=1S/C17H30Br4N2O3/c1-7-11(13(9-3)25-5)22-15(24)23(17(20,21)16(22,18)19)12(8-2)14(10-4)26-6/h11-14H,7-10H2,1-6H3
InChIKeySCWIPFHFHJREIO-UHFFFAOYSA-N
XLogP6.02
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.05
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one?
The IUPAC name of 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one (CID 139925672) is 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one.
What is the SMILES notation for 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one?
The canonical SMILES for 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one is CCC(OC)C(CC)N1C(=O)N(C(CC)C(CC)OC)C(Br)(Br)C1(Br)Br.
What is the InChIKey of 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one?
The InChIKey is SCWIPFHFHJREIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30Br4N2O3/c1-7-11(13(9-3)25-5)22-15(24)23(17(20,21)16(22,18)19)12(8-2)14(10-4)26-6/h11-14H,7-10H2,1-6H3.
What are the key properties of 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one?
4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one has a molecular weight of 630.05 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetrabromo-1,3-bis(4-methoxyhexan-3-yl)imidazolidin-2-one is sourced from PubChem (CID 139925672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).