1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione

C22H31N7O8 — CID 59141691

IUPAC1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC=Cn1c(=O)n(C=C)c(=O)n(CN2C(=O)N(COC)C3C2N(CC)C(=O)N3COC/C=C/COC)c1=O
InChIInChI=1S/C22H31N7O8/c1-6-23-16-17(29(18(23)30)15-37-12-10-9-11-35-4)28(14-36-5)22(34)26(16)13-27-20(32)24(7-2)19(31)25(8-3)21(27)33/h7-10,16-17H,2-3,6,11-15H2,1,4-5H3/b10-9+
InChIKeyYLZUFONTPXBLQL-MDZDMXLPSA-N
MW521.53 g/mol
LogP-0.74
Rot. Bonds13

About 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59141691) has the molecular formula C22H31N7O8 and a molecular weight of 521.53 g/mol. Its IUPAC name is 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID59141691
Molecular FormulaC22H31N7O8
Molecular Weight521.53 g/mol
Exact Mass521.22
IUPAC Name1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC=Cn1c(=O)n(C=C)c(=O)n(CN2C(=O)N(COC)C3C2N(CC)C(=O)N3COC/C=C/COC)c1=O
InChIInChI=1S/C22H31N7O8/c1-6-23-16-17(29(18(23)30)15-37-12-10-9-11-35-4)28(14-36-5)22(34)26(16)13-27-20(32)24(7-2)19(31)25(8-3)21(27)33/h7-10,16-17H,2-3,6,11-15H2,1,4-5H3/b10-9+
InChIKeyYLZUFONTPXBLQL-MDZDMXLPSA-N
XLogP-0.74
TPSA140.79 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione (CID 59141691) is 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione is C=Cn1c(=O)n(C=C)c(=O)n(CN2C(=O)N(COC)C3C2N(CC)C(=O)N3COC/C=C/COC)c1=O.
What is the InChIKey of 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is YLZUFONTPXBLQL-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H31N7O8/c1-6-23-16-17(29(18(23)30)15-37-12-10-9-11-35-4)28(14-36-5)22(34)26(16)13-27-20(32)24(7-2)19(31)25(8-3)21(27)33/h7-10,16-17H,2-3,6,11-15H2,1,4-5H3/b10-9+.
What are the key properties of 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 521.53 g/mol, XLogP of -0.74, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethenyl)-5-[[1-ethyl-3-[[(E)-4-methoxybut-2-enoxy]methyl]-4-(methoxymethyl)-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-6-yl]methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59141691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).