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

C45H66N6O12 — CID 23463426

IUPAC1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CN(CC(C)OC(=O)C(=C)C)c1nc(N(CC(C)OC(=O)C(=C)C)CC(C)OC(=O)C(=C)C)nc(N(CC(C)OC(=O)C(=C)C)CC(C)OC(=O)C(=C)C)n1
InChIInChI=1S/C45H66N6O12/c1-25(2)37(52)58-31(13)19-49(20-32(14)59-38(53)26(3)4)43-46-44(50(21-33(15)60-39(54)27(5)6)22-34(16)61-40(55)28(7)8)48-45(47-43)51(23-35(17)62-41(56)29(9)10)24-36(18)63-42(57)30(11)12/h31-36H,1,3,5,7,9,11,19-24H2,2,4,6,8,10,12-18H3
InChIKeyAHEGRBTUWKSBNE-UHFFFAOYSA-N
MW883.05 g/mol
LogP5.34
Rot. Bonds27

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

1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate (PubChem CID 23463426) has the molecular formula C45H66N6O12 and a molecular weight of 883.05 g/mol. Its IUPAC name is 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate
PubChem CID23463426
Molecular FormulaC45H66N6O12
Molecular Weight883.05 g/mol
Exact Mass882.47
IUPAC Name1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)CN(CC(C)OC(=O)C(=C)C)c1nc(N(CC(C)OC(=O)C(=C)C)CC(C)OC(=O)C(=C)C)nc(N(CC(C)OC(=O)C(=C)C)CC(C)OC(=O)C(=C)C)n1
InChIInChI=1S/C45H66N6O12/c1-25(2)37(52)58-31(13)19-49(20-32(14)59-38(53)26(3)4)43-46-44(50(21-33(15)60-39(54)27(5)6)22-34(16)61-40(55)28(7)8)48-45(47-43)51(23-35(17)62-41(56)29(9)10)24-36(18)63-42(57)30(11)12/h31-36H,1,3,5,7,9,11,19-24H2,2,4,6,8,10,12-18H3
InChIKeyAHEGRBTUWKSBNE-UHFFFAOYSA-N
XLogP5.34
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.05
LogP ≤ 55.34
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate (CID 23463426) is 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)CN(CC(C)OC(=O)C(=C)C)c1nc(N(CC(C)OC(=O)C(=C)C)CC(C)OC(=O)C(=C)C)nc(N(CC(C)OC(=O)C(=C)C)CC(C)OC(=O)C(=C)C)n1.
What is the InChIKey of 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is AHEGRBTUWKSBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O12/c1-25(2)37(52)58-31(13)19-49(20-32(14)59-38(53)26(3)4)43-46-44(50(21-33(15)60-39(54)27(5)6)22-34(16)61-40(55)28(7)8)48-45(47-43)51(23-35(17)62-41(56)29(9)10)24-36(18)63-42(57)30(11)12/h31-36H,1,3,5,7,9,11,19-24H2,2,4,6,8,10,12-18H3.
What are the key properties of 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate?
1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 883.05 g/mol, XLogP of 5.34, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4,6-bis[bis[2-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-(2-methylprop-2-enoyloxy)propyl]amino]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 23463426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).