5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one

C45H66N6O18 — CID 88667685

IUPAC5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOOCN(COOCCC(=O)C(=C)C)c1nc(N(COOCCC(=O)C(=C)C)COOCCC(=O)C(=C)C)nc(N(COOCCC(=O)C(=C)C)COOCCC(=O)C(=C)C)n1
InChIInChI=1S/C45H66N6O18/c1-31(2)37(52)13-19-58-64-25-49(26-65-59-20-14-38(53)32(3)4)43-46-44(50(27-66-60-21-15-39(54)33(5)6)28-67-61-22-16-40(55)34(7)8)48-45(47-43)51(29-68-62-23-17-41(56)35(9)10)30-69-63-24-18-42(57)36(11)12/h1,3,5,7,9,11,13-30H2,2,4,6,8,10,12H3
InChIKeyYTRLVIVMQXMCQC-UHFFFAOYSA-N
MW979.05 g/mol
LogP4.94
Rot. Bonds45

About 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one

5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one (PubChem CID 88667685) has the molecular formula C45H66N6O18 and a molecular weight of 979.05 g/mol. Its IUPAC name is 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one
PubChem CID88667685
Molecular FormulaC45H66N6O18
Molecular Weight979.05 g/mol
Exact Mass978.44
IUPAC Name5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOOCN(COOCCC(=O)C(=C)C)c1nc(N(COOCCC(=O)C(=C)C)COOCCC(=O)C(=C)C)nc(N(COOCCC(=O)C(=C)C)COOCCC(=O)C(=C)C)n1
InChIInChI=1S/C45H66N6O18/c1-31(2)37(52)13-19-58-64-25-49(26-65-59-20-14-38(53)32(3)4)43-46-44(50(27-66-60-21-15-39(54)33(5)6)28-67-61-22-16-40(55)34(7)8)48-45(47-43)51(29-68-62-23-17-41(56)35(9)10)30-69-63-24-18-42(57)36(11)12/h1,3,5,7,9,11,13-30H2,2,4,6,8,10,12H3
InChIKeyYTRLVIVMQXMCQC-UHFFFAOYSA-N
XLogP4.94
TPSA261.57 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds45
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.05
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one?
The IUPAC name of 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one (CID 88667685) is 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one?
The canonical SMILES for 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one is C=C(C)C(=O)CCOOCN(COOCCC(=O)C(=C)C)c1nc(N(COOCCC(=O)C(=C)C)COOCCC(=O)C(=C)C)nc(N(COOCCC(=O)C(=C)C)COOCCC(=O)C(=C)C)n1.
What is the InChIKey of 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one?
The InChIKey is YTRLVIVMQXMCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O18/c1-31(2)37(52)13-19-58-64-25-49(26-65-59-20-14-38(53)32(3)4)43-46-44(50(27-66-60-21-15-39(54)33(5)6)28-67-61-22-16-40(55)34(7)8)48-45(47-43)51(29-68-62-23-17-41(56)35(9)10)30-69-63-24-18-42(57)36(11)12/h1,3,5,7,9,11,13-30H2,2,4,6,8,10,12H3.
What are the key properties of 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one?
5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one has a molecular weight of 979.05 g/mol, XLogP of 4.94, 45 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4,6-bis[bis[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]-1,3,5-triazin-2-yl]-[(4-methyl-3-oxopent-4-enyl)peroxymethyl]amino]methylperoxy]-2-methylpent-1-en-3-one is sourced from PubChem (CID 88667685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).