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

C14H21N5O4 — CID 8932798

IUPAC[(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(C)o2)=[N+]1[O-]
InChIInChI=1S/C14H21N5O4/c1-8-6-7-10(23-8)11-13(3,4)19(22)14(5,18(11)21)9(2)16-17-12(15)20/h6-7,22H,1-5H3,(H3,15,17,20)/b16-9-/t14-/m1/s1
InChIKeyCXWFAWRNHAIOTP-SLVCOGOPSA-N
MW323.35 g/mol
LogP1.13
Rot. Bonds3

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

[(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea (PubChem CID 8932798) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is [(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea.

Molecular Properties

Compound Name[(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea
PubChem CID8932798
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name[(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea
SMILESC/C(=N/NC(N)=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(C)o2)=[N+]1[O-]
InChIInChI=1S/C14H21N5O4/c1-8-6-7-10(23-8)11-13(3,4)19(22)14(5,18(11)21)9(2)16-17-12(15)20/h6-7,22H,1-5H3,(H3,15,17,20)/b16-9-/t14-/m1/s1
InChIKeyCXWFAWRNHAIOTP-SLVCOGOPSA-N
XLogP1.13
TPSA130.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.13
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-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea?
The IUPAC name of [(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea (CID 8932798) is [(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea.
What is the SMILES notation for [(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea?
The canonical SMILES for [(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea is C/C(=N/NC(N)=O)[C@@]1(C)N(O)C(C)(C)C(c2ccc(C)o2)=[N+]1[O-].
What is the InChIKey of [(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea?
The InChIKey is CXWFAWRNHAIOTP-SLVCOGOPSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-8-6-7-10(23-8)11-13(3,4)19(22)14(5,18(11)21)9(2)16-17-12(15)20/h6-7,22H,1-5H3,(H3,15,17,20)/b16-9-/t14-/m1/s1.
What are the key properties of [(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea?
[(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea has a molecular weight of 323.35 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(2S)-3-hydroxy-2,4,4-trimethyl-5-(5-methylfuran-2-yl)-1-oxidoimidazol-1-ium-2-yl]ethylideneamino]urea is sourced from PubChem (CID 8932798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).