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

C42H60N6O12 — CID 54252920

IUPAC1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(C)CN(CC(C)OC(=O)C(=C)C)c1nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C(=C)C)nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C(=C)C)n1
InChIInChI=1S/C42H60N6O12/c1-16-34(49)55-28(10)19-46(22-31(13)58-37(52)25(4)5)40-43-41(47(20-29(11)56-35(50)17-2)23-32(14)59-38(53)26(6)7)45-42(44-40)48(21-30(12)57-36(51)18-3)24-33(15)60-39(54)27(8)9/h16-18,28-33H,1-4,6,8,19-24H2,5,7,9-15H3
InChIKeyQYAJYGGAKQYWDU-UHFFFAOYSA-N
MW840.97 g/mol
LogP4.17
Rot. Bonds27

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

1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate (PubChem CID 54252920) has the molecular formula C42H60N6O12 and a molecular weight of 840.97 g/mol. Its IUPAC name is 1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate
PubChem CID54252920
Molecular FormulaC42H60N6O12
Molecular Weight840.97 g/mol
Exact Mass840.43
IUPAC Name1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate
SMILESC=CC(=O)OC(C)CN(CC(C)OC(=O)C(=C)C)c1nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C(=C)C)nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C(=C)C)n1
InChIInChI=1S/C42H60N6O12/c1-16-34(49)55-28(10)19-46(22-31(13)58-37(52)25(4)5)40-43-41(47(20-29(11)56-35(50)17-2)23-32(14)59-38(53)26(6)7)45-42(44-40)48(21-30(12)57-36(51)18-3)24-33(15)60-39(54)27(8)9/h16-18,28-33H,1-4,6,8,19-24H2,5,7,9-15H3
InChIKeyQYAJYGGAKQYWDU-UHFFFAOYSA-N
XLogP4.17
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.97
LogP ≤ 54.17
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[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate?
The IUPAC name of 1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate (CID 54252920) is 1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate is C=CC(=O)OC(C)CN(CC(C)OC(=O)C(=C)C)c1nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C(=C)C)nc(N(CC(C)OC(=O)C=C)CC(C)OC(=O)C(=C)C)n1.
What is the InChIKey of 1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate?
The InChIKey is QYAJYGGAKQYWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N6O12/c1-16-34(49)55-28(10)19-46(22-31(13)58-37(52)25(4)5)40-43-41(47(20-29(11)56-35(50)17-2)23-32(14)59-38(53)26(6)7)45-42(44-40)48(21-30(12)57-36(51)18-3)24-33(15)60-39(54)27(8)9/h16-18,28-33H,1-4,6,8,19-24H2,5,7,9-15H3.
What are the key properties of 1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate?
1-[[4,6-bis[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate has a molecular weight of 840.97 g/mol, XLogP of 4.17, 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[2-(2-methylprop-2-enoyloxy)propyl-(2-prop-2-enoyloxypropyl)amino]-1,3,5-triazin-2-yl]-(2-prop-2-enoyloxypropyl)amino]propan-2-yl 2-methylprop-2-enoate is sourced from PubChem (CID 54252920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).