[3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate

C57H90N6O12 — CID 173435796

IUPAC[3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate
SMILESCC=CC(=O)OCC(C)(C)CN(CC(C)(C)COC(=O)C=CC)c1nc(N(CC(C)(C)COC(=O)C=CC)CC(C)(C)COC(=O)C=CC)nc(N(CC(C)(C)COC(=O)C=CC)CC(C)(C)COC(=O)C=CC)n1
InChIInChI=1S/C57H90N6O12/c1-19-25-43(64)70-37-52(7,8)31-61(32-53(9,10)38-71-44(65)26-20-2)49-58-50(62(33-54(11,12)39-72-45(66)27-21-3)34-55(13,14)40-73-46(67)28-22-4)60-51(59-49)63(35-56(15,16)41-74-47(68)29-23-5)36-57(17,18)42-75-48(69)30-24-6/h19-30H,31-42H2,1-18H3
InChIKeyCHTHUARYKBMXQP-UHFFFAOYSA-N
MW1051.38 g/mol
LogP9.16
Rot. Bonds33

About [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate

[3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate (PubChem CID 173435796) has the molecular formula C57H90N6O12 and a molecular weight of 1051.38 g/mol. Its IUPAC name is [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate.

Molecular Properties

Compound Name[3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate
PubChem CID173435796
Molecular FormulaC57H90N6O12
Molecular Weight1051.38 g/mol
Exact Mass1050.66
IUPAC Name[3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate
SMILESCC=CC(=O)OCC(C)(C)CN(CC(C)(C)COC(=O)C=CC)c1nc(N(CC(C)(C)COC(=O)C=CC)CC(C)(C)COC(=O)C=CC)nc(N(CC(C)(C)COC(=O)C=CC)CC(C)(C)COC(=O)C=CC)n1
InChIInChI=1S/C57H90N6O12/c1-19-25-43(64)70-37-52(7,8)31-61(32-53(9,10)38-71-44(65)26-20-2)49-58-50(62(33-54(11,12)39-72-45(66)27-21-3)34-55(13,14)40-73-46(67)28-22-4)60-51(59-49)63(35-56(15,16)41-74-47(68)29-23-5)36-57(17,18)42-75-48(69)30-24-6/h19-30H,31-42H2,1-18H3
InChIKeyCHTHUARYKBMXQP-UHFFFAOYSA-N
XLogP9.16
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.38
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate with MolForge

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Related Compounds

[3-[(Z)-but-2-enoyl]oxy-2,2-dimethylpropyl] (Z)-but-2-enoate
CID 151270898
2,2-dimethylpropyl (Z)-but-2-enoate
CID 144512748
[2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] but-2-enoate
CID 91474787
[2-(but-2-enoyloxymethyl)-3-hydroxy-2-methylpropyl] but-2-enoate
CID 174558198
bis(2,2-dimethylpropyl) (Z)-but-2-enedioate
CID 87865540
8-[tris(2,2-dimethylpropoxy)silyl]octyl but-2-enoate
CID 155797348
ethyl (E)-but-2-enoate;methanamine
CID 88817268
[(3S)-2,2,3,4,4,4-hexafluorobutyl] (E)-but-2-enoate
CID 98041605
[3-[3-(3-but-2-enoyloxy-2,2-dimethylpropyl)-5-methyl-3-oxidoimidazolidin-3-ium-1-yl]-2,2-dimethylpropyl] but-2-enoate
CID 173124357
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680

Frequently Asked Questions

What is the IUPAC name of [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate?
The IUPAC name of [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate (CID 173435796) is [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate.
What is the SMILES notation for [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate?
The canonical SMILES for [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate is CC=CC(=O)OCC(C)(C)CN(CC(C)(C)COC(=O)C=CC)c1nc(N(CC(C)(C)COC(=O)C=CC)CC(C)(C)COC(=O)C=CC)nc(N(CC(C)(C)COC(=O)C=CC)CC(C)(C)COC(=O)C=CC)n1.
What is the InChIKey of [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate?
The InChIKey is CHTHUARYKBMXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H90N6O12/c1-19-25-43(64)70-37-52(7,8)31-61(32-53(9,10)38-71-44(65)26-20-2)49-58-50(62(33-54(11,12)39-72-45(66)27-21-3)34-55(13,14)40-73-46(67)28-22-4)60-51(59-49)63(35-56(15,16)41-74-47(68)29-23-5)36-57(17,18)42-75-48(69)30-24-6/h19-30H,31-42H2,1-18H3.
What are the key properties of [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate?
[3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate has a molecular weight of 1051.38 g/mol, XLogP of 9.16, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4,6-bis[bis(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-1,3,5-triazin-2-yl]-(3-but-2-enoyloxy-2,2-dimethylpropyl)amino]-2,2-dimethylpropyl] but-2-enoate is sourced from PubChem (CID 173435796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).