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

C39H54N6O12 — CID 23463421

IUPAC2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)c1nc(N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)nc(N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)n1
InChIInChI=1S/C39H54N6O12/c1-25(2)31(46)52-19-13-43(14-20-53-32(47)26(3)4)37-40-38(44(15-21-54-33(48)27(5)6)16-22-55-34(49)28(7)8)42-39(41-37)45(17-23-56-35(50)29(9)10)18-24-57-36(51)30(11)12/h1,3,5,7,9,11,13-24H2,2,4,6,8,10,12H3
InChIKeyJQKOCAVANPTRSW-UHFFFAOYSA-N
MW798.89 g/mol
LogP3.01
Rot. Bonds27

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

2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 23463421) has the molecular formula C39H54N6O12 and a molecular weight of 798.89 g/mol. Its IUPAC name is 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID23463421
Molecular FormulaC39H54N6O12
Molecular Weight798.89 g/mol
Exact Mass798.38
IUPAC Name2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)c1nc(N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)nc(N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)n1
InChIInChI=1S/C39H54N6O12/c1-25(2)31(46)52-19-13-43(14-20-53-32(47)26(3)4)37-40-38(44(15-21-54-33(48)27(5)6)16-22-55-34(49)28(7)8)42-39(41-37)45(17-23-56-35(50)29(9)10)18-24-57-36(51)30(11)12/h1,3,5,7,9,11,13-24H2,2,4,6,8,10,12H3
InChIKeyJQKOCAVANPTRSW-UHFFFAOYSA-N
XLogP3.01
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.89
LogP ≤ 53.01
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 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate (CID 23463421) is 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCN(CCOC(=O)C(=C)C)c1nc(N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)nc(N(CCOC(=O)C(=C)C)CCOC(=O)C(=C)C)n1.
What is the InChIKey of 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is JQKOCAVANPTRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H54N6O12/c1-25(2)31(46)52-19-13-43(14-20-53-32(47)26(3)4)37-40-38(44(15-21-54-33(48)27(5)6)16-22-55-34(49)28(7)8)42-39(41-37)45(17-23-56-35(50)29(9)10)18-24-57-36(51)30(11)12/h1,3,5,7,9,11,13-24H2,2,4,6,8,10,12H3.
What are the key properties of 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate?
2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 798.89 g/mol, XLogP of 3.01, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)ethyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)ethyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 23463421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).