(5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one

C25H24N6O5 — CID 20704716

IUPAC(5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one
SMILES[H]/N=C1/N(C)C(=O)/C(=N\c2nc(Cc3ccc4c(c3)OCO4)c(Cc3ccc4c(c3)OCO4)n2C)N1C
InChIInChI=1S/C25H24N6O5/c1-29-17(9-15-5-7-19-21(11-15)36-13-34-19)16(8-14-4-6-18-20(10-14)35-12-33-18)27-25(29)28-22-23(32)31(3)24(26)30(22)2/h4-7,10-11,26H,8-9,12-13H2,1-3H3/b26-24+,28-22+
InChIKeyRZKRATQHPLTYSI-BRPIABIBSA-N
MW488.50 g/mol
LogP2.43
Rot. Bonds5

About (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one

(5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one (PubChem CID 20704716) has the molecular formula C25H24N6O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one
PubChem CID20704716
Molecular FormulaC25H24N6O5
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name(5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one
SMILES[H]/N=C1/N(C)C(=O)/C(=N\c2nc(Cc3ccc4c(c3)OCO4)c(Cc3ccc4c(c3)OCO4)n2C)N1C
InChIInChI=1S/C25H24N6O5/c1-29-17(9-15-5-7-19-21(11-15)36-13-34-19)16(8-14-4-6-18-20(10-14)35-12-33-18)27-25(29)28-22-23(32)31(3)24(26)30(22)2/h4-7,10-11,26H,8-9,12-13H2,1-3H3/b26-24+,28-22+
InChIKeyRZKRATQHPLTYSI-BRPIABIBSA-N
XLogP2.43
TPSA114.50 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one?
The IUPAC name of (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one (CID 20704716) is (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one.
What is the SMILES notation for (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one?
The canonical SMILES for (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one is [H]/N=C1/N(C)C(=O)/C(=N\c2nc(Cc3ccc4c(c3)OCO4)c(Cc3ccc4c(c3)OCO4)n2C)N1C.
What is the InChIKey of (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one?
The InChIKey is RZKRATQHPLTYSI-BRPIABIBSA-N. The full InChI is InChI=1S/C25H24N6O5/c1-29-17(9-15-5-7-19-21(11-15)36-13-34-19)16(8-14-4-6-18-20(10-14)35-12-33-18)27-25(29)28-22-23(32)31(3)24(26)30(22)2/h4-7,10-11,26H,8-9,12-13H2,1-3H3/b26-24+,28-22+.
What are the key properties of (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one?
(5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one has a molecular weight of 488.50 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[4,5-bis(1,3-benzodioxol-5-ylmethyl)-1-methylimidazol-2-yl]imino-2-imino-1,3-dimethylimidazolidin-4-one is sourced from PubChem (CID 20704716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).