N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide

C100H164N20O24 — CID 54243250

IUPACN-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide
SMILESCCC(C)C(COOC)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COOCC(Cc1ccc(O)cc1)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COOCC(NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)O.COOCCC(COOC)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C28H41N5O6.C25H43N5O5.C24H41N5O7.C23H39N5O6/c1-31-20-29-26-25(31)27(36)33(28(37)32(26)2)17-11-9-7-5-4-6-8-10-12-24(35)30-22(19-39-38-3)18-21-13-15-23(34)16-14-21;1-6-19(2)20(17-35-34-5)27-21(31)15-13-11-9-7-8-10-12-14-16-30-24(32)22-23(26-18-28(22)3)29(4)25(30)33;1-27-18-25-22-21(27)23(31)29(24(32)28(22)2)15-12-10-8-6-5-7-9-11-13-20(30)26-19(17-36-34-4)14-16-35-33-3;1-17(29)18(15-34-33-4)25-19(30)13-11-9-7-5-6-8-10-12-14-28-22(31)20-21(24-16-26(20)2)27(3)23(28)32/h13-16,20,22,34H,4-12,17-19H2,1-3H3,(H,30,35);18-20H,6-17H2,1-5H3,(H,27,31);18-19H,5-17H2,1-4H3,(H,26,30);16-18,29H,5-15H2,1-4H3,(H,25,30)
InChIKeyQRMFNZRUNDPYJX-UHFFFAOYSA-N
MW2030.53 g/mol
LogP9.37
Rot. Bonds69

About N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide

N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide (PubChem CID 54243250) has the molecular formula C100H164N20O24 and a molecular weight of 2030.53 g/mol. Its IUPAC name is N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide.

Molecular Properties

Compound NameN-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide
PubChem CID54243250
Molecular FormulaC100H164N20O24
Molecular Weight2030.53 g/mol
Exact Mass2029.22
IUPAC NameN-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide
SMILESCCC(C)C(COOC)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COOCC(Cc1ccc(O)cc1)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COOCC(NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)O.COOCCC(COOC)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O
InChIInChI=1S/C28H41N5O6.C25H43N5O5.C24H41N5O7.C23H39N5O6/c1-31-20-29-26-25(31)27(36)33(28(37)32(26)2)17-11-9-7-5-4-6-8-10-12-24(35)30-22(19-39-38-3)18-21-13-15-23(34)16-14-21;1-6-19(2)20(17-35-34-5)27-21(31)15-13-11-9-7-8-10-12-14-16-30-24(32)22-23(26-18-28(22)3)29(4)25(30)33;1-27-18-25-22-21(27)23(31)29(24(32)28(22)2)15-12-10-8-6-5-7-9-11-13-20(30)26-19(17-36-34-4)14-16-35-33-3;1-17(29)18(15-34-33-4)25-19(30)13-11-9-7-5-6-8-10-12-14-28-22(31)20-21(24-16-26(20)2)27(3)23(28)32/h13-16,20,22,34H,4-12,17-19H2,1-3H3,(H,30,35);18-20H,6-17H2,1-5H3,(H,27,31);18-19H,5-17H2,1-4H3,(H,26,30);16-18,29H,5-15H2,1-4H3,(H,25,30)
InChIKeyQRMFNZRUNDPYJX-UHFFFAOYSA-N
XLogP9.37
TPSA496.44 Ų
H-Bond Donors6
H-Bond Acceptors40
Rotatable Bonds69
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002030.53
LogP ≤ 59.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide with MolForge

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Related Compounds

3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
N-[11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-2-hydroxyundecyl]tetradecanamide
CID 54508907
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(2S)-1-hydroxybutan-2-yl]acetamide
CID 167977296
1-[(5S)-5,6-dihydroxyhexyl]-3,7-dimethylpurine-2,6-dione
CID 154733528
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[2-(3,4,5-trimethoxyphenyl)ethyl]undecanamide
CID 54117622
3,7-dimethyl-1-(11-nitrosododecyl)purine-2,6-dione
CID 91024621
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848
2-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 78825143
1-[13-hydroxy-14-(octylamino)tetradecyl]-3,7-dimethylpurine-2,6-dione
CID 18944960
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 4-(2-ethyl-2-methylhydrazinyl)-4-oxobutanoate
CID 54093198

Frequently Asked Questions

What is the IUPAC name of N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide?
The IUPAC name of N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide (CID 54243250) is N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide.
What is the SMILES notation for N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide?
The canonical SMILES for N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide is CCC(C)C(COOC)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COOCC(Cc1ccc(O)cc1)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COOCC(NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O)C(C)O.COOCCC(COOC)NC(=O)CCCCCCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O.
What is the InChIKey of N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide?
The InChIKey is QRMFNZRUNDPYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O6.C25H43N5O5.C24H41N5O7.C23H39N5O6/c1-31-20-29-26-25(31)27(36)33(28(37)32(26)2)17-11-9-7-5-4-6-8-10-12-24(35)30-22(19-39-38-3)18-21-13-15-23(34)16-14-21;1-6-19(2)20(17-35-34-5)27-21(31)15-13-11-9-7-8-10-12-14-16-30-24(32)22-23(26-18-28(22)3)29(4)25(30)33;1-27-18-25-22-21(27)23(31)29(24(32)28(22)2)15-12-10-8-6-5-7-9-11-13-20(30)26-19(17-36-34-4)14-16-35-33-3;1-17(29)18(15-34-33-4)25-19(30)13-11-9-7-5-6-8-10-12-14-28-22(31)20-21(24-16-26(20)2)27(3)23(28)32/h13-16,20,22,34H,4-12,17-19H2,1-3H3,(H,30,35);18-20H,6-17H2,1-5H3,(H,27,31);18-19H,5-17H2,1-4H3,(H,26,30);16-18,29H,5-15H2,1-4H3,(H,25,30).
What are the key properties of N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide?
N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide has a molecular weight of 2030.53 g/mol, XLogP of 9.37, 69 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-bis(methylperoxy)butan-2-yl]-11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-hydroxy-1-methylperoxybutan-2-yl)undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[1-(4-hydroxyphenyl)-3-methylperoxypropan-2-yl]undecanamide;11-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3-methyl-1-methylperoxypentan-2-yl)undecanamide is sourced from PubChem (CID 54243250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).