[4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate

C57H90N6O12 — CID 88758316

IUPAC[4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CCN(CCC(C)COC(=O)C(=C)C)c1nc(N(CCC(C)COC(=O)C(=C)C)CCC(C)COC(=O)C(=C)C)nc(N(CCC(C)COC(=O)C(=C)C)CCC(C)COC(=O)C(=C)C)n1
InChIInChI=1S/C57H90N6O12/c1-37(2)49(64)70-31-43(13)19-25-61(26-20-44(14)32-71-50(65)38(3)4)55-58-56(62(27-21-45(15)33-72-51(66)39(5)6)28-22-46(16)34-73-52(67)40(7)8)60-57(59-55)63(29-23-47(17)35-74-53(68)41(9)10)30-24-48(18)36-75-54(69)42(11)12/h43-48H,1,3,5,7,9,11,19-36H2,2,4,6,8,10,12-18H3
InChIKeyQZYNNTUNYFORPE-UHFFFAOYSA-N
MW1051.38 g/mol
LogP9.16
Rot. Bonds39

About [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate

[4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate (PubChem CID 88758316) has the molecular formula C57H90N6O12 and a molecular weight of 1051.38 g/mol. Its IUPAC name is [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate
PubChem CID88758316
Molecular FormulaC57H90N6O12
Molecular Weight1051.38 g/mol
Exact Mass1050.66
IUPAC Name[4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CCN(CCC(C)COC(=O)C(=C)C)c1nc(N(CCC(C)COC(=O)C(=C)C)CCC(C)COC(=O)C(=C)C)nc(N(CCC(C)COC(=O)C(=C)C)CCC(C)COC(=O)C(=C)C)n1
InChIInChI=1S/C57H90N6O12/c1-37(2)49(64)70-31-43(13)19-25-61(26-20-44(14)32-71-50(65)38(3)4)55-58-56(62(27-21-45(15)33-72-51(66)39(5)6)28-22-46(16)34-73-52(67)40(7)8)60-57(59-55)63(29-23-47(17)35-74-53(68)41(9)10)30-24-48(18)36-75-54(69)42(11)12/h43-48H,1,3,5,7,9,11,19-36H2,2,4,6,8,10,12-18H3
InChIKeyQZYNNTUNYFORPE-UHFFFAOYSA-N
XLogP9.16
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds39
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 [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-hydroxy-2-methylhexyl) 2-methylprop-2-enoate
CID 139797896
[2,7,9-trimethyl-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 175542458
2-[(4,6-diamino-1,3,5-triazin-2-yl)-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
CID 23463405
ethane;(3-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 171797944
4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate
CID 88781841
[5-(dimethylamino)-3-methylpentyl] 2-methylprop-2-enoate
CID 11367867
[2-methyl-4-(2-methylprop-2-enoyloxy)pentyl] 2-methylprop-2-enoate
CID 19428958
[2,5-dimethyl-4-(2-methylprop-2-enoyloxymethyl)hexyl] 2-methylprop-2-enoate
CID 139804222
2-methylheptyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 158597843
(2-methyl-3-triethoxysilylpropyl) 2-methylprop-2-enoate
CID 22597143
2,3-dimethylbutyl 2-methylprop-2-enoate
CID 18361655
N,N-dimethylmethanamine;2-hydroxypropyl 2-methylprop-2-enoate;hydrochloride
CID 87121753

Frequently Asked Questions

What is the IUPAC name of [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate (CID 88758316) is [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)CCN(CCC(C)COC(=O)C(=C)C)c1nc(N(CCC(C)COC(=O)C(=C)C)CCC(C)COC(=O)C(=C)C)nc(N(CCC(C)COC(=O)C(=C)C)CCC(C)COC(=O)C(=C)C)n1.
What is the InChIKey of [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate?
The InChIKey is QZYNNTUNYFORPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H90N6O12/c1-37(2)49(64)70-31-43(13)19-25-61(26-20-44(14)32-71-50(65)38(3)4)55-58-56(62(27-21-45(15)33-72-51(66)39(5)6)28-22-46(16)34-73-52(67)40(7)8)60-57(59-55)63(29-23-47(17)35-74-53(68)41(9)10)30-24-48(18)36-75-54(69)42(11)12/h43-48H,1,3,5,7,9,11,19-36H2,2,4,6,8,10,12-18H3.
What are the key properties of [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate?
[4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate has a molecular weight of 1051.38 g/mol, XLogP of 9.16, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4,6-bis[bis[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-4-(2-methylprop-2-enoyloxy)butyl]amino]-2-methylbutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 88758316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).