[(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea

C13H19N5O4 — CID 8903157

IUPAC[(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)[C@]1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-]
InChIInChI=1S/C13H19N5O4/c1-8(15-16-11(14)19)13(4)17(20)10(9-6-5-7-22-9)12(2,3)18(13)21/h5-7,21H,1-4H3,(H3,14,16,19)/b15-8-/t13-/m0/s1
InChIKeyARYJWMQJODUOCK-PBTLCFMXSA-N
MW309.33 g/mol
LogP0.82
Rot. Bonds3

About [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea

[(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea (PubChem CID 8903157) has the molecular formula C13H19N5O4 and a molecular weight of 309.33 g/mol. Its IUPAC name is [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea
PubChem CID8903157
Molecular FormulaC13H19N5O4
Molecular Weight309.33 g/mol
Exact Mass309.14
IUPAC Name[(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)[C@]1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-]
InChIInChI=1S/C13H19N5O4/c1-8(15-16-11(14)19)13(4)17(20)10(9-6-5-7-22-9)12(2,3)18(13)21/h5-7,21H,1-4H3,(H3,14,16,19)/b15-8-/t13-/m0/s1
InChIKeyARYJWMQJODUOCK-PBTLCFMXSA-N
XLogP0.82
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea?
The IUPAC name of [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea (CID 8903157) is [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea.
What is the SMILES notation for [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea?
The canonical SMILES for [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea is C/C(=N/NC(N)=O)[C@]1(C)N(O)C(C)(C)C(c2ccco2)=[N+]1[O-].
What is the InChIKey of [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea?
The InChIKey is ARYJWMQJODUOCK-PBTLCFMXSA-N. The full InChI is InChI=1S/C13H19N5O4/c1-8(15-16-11(14)19)13(4)17(20)10(9-6-5-7-22-9)12(2,3)18(13)21/h5-7,21H,1-4H3,(H3,14,16,19)/b15-8-/t13-/m0/s1.
What are the key properties of [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea?
[(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea has a molecular weight of 309.33 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(2R)-5-(furan-2-yl)-3-hydroxy-2,4,4-trimethyl-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea is sourced from PubChem (CID 8903157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).