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

C57H90N6O12 — CID 23463417

IUPAC5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCN(CCCCCOC(=O)C(=C)C)c1nc(N(CCCCCOC(=O)C(=C)C)CCCCCOC(=O)C(=C)C)nc(N(CCCCCOC(=O)C(=C)C)CCCCCOC(=O)C(=C)C)n1
InChIInChI=1S/C57H90N6O12/c1-43(2)49(64)70-37-25-13-19-31-61(32-20-14-26-38-71-50(65)44(3)4)55-58-56(62(33-21-15-27-39-72-51(66)45(5)6)34-22-16-28-40-73-52(67)46(7)8)60-57(59-55)63(35-23-17-29-41-74-53(68)47(9)10)36-24-18-30-42-75-54(69)48(11)12/h1,3,5,7,9,11,13-42H2,2,4,6,8,10,12H3
InChIKeySXBZEOLVISYWEV-UHFFFAOYSA-N
MW1051.38 g/mol
LogP10.03
Rot. Bonds45

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

5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate (PubChem CID 23463417) has the molecular formula C57H90N6O12 and a molecular weight of 1051.38 g/mol. Its IUPAC name is 5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate
PubChem CID23463417
Molecular FormulaC57H90N6O12
Molecular Weight1051.38 g/mol
Exact Mass1050.66
IUPAC Name5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCN(CCCCCOC(=O)C(=C)C)c1nc(N(CCCCCOC(=O)C(=C)C)CCCCCOC(=O)C(=C)C)nc(N(CCCCCOC(=O)C(=C)C)CCCCCOC(=O)C(=C)C)n1
InChIInChI=1S/C57H90N6O12/c1-43(2)49(64)70-37-25-13-19-31-61(32-20-14-26-38-71-50(65)44(3)4)55-58-56(62(33-21-15-27-39-72-51(66)45(5)6)34-22-16-28-40-73-52(67)46(7)8)60-57(59-55)63(35-23-17-29-41-74-53(68)47(9)10)36-24-18-30-42-75-54(69)48(11)12/h1,3,5,7,9,11,13-42H2,2,4,6,8,10,12H3
InChIKeySXBZEOLVISYWEV-UHFFFAOYSA-N
XLogP10.03
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds45
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.38
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate?
The IUPAC name of 5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate (CID 23463417) is 5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate.
What is the SMILES notation for 5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate?
The canonical SMILES for 5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCN(CCCCCOC(=O)C(=C)C)c1nc(N(CCCCCOC(=O)C(=C)C)CCCCCOC(=O)C(=C)C)nc(N(CCCCCOC(=O)C(=C)C)CCCCCOC(=O)C(=C)C)n1.
What is the InChIKey of 5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate?
The InChIKey is SXBZEOLVISYWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H90N6O12/c1-43(2)49(64)70-37-25-13-19-31-61(32-20-14-26-38-71-50(65)44(3)4)55-58-56(62(33-21-15-27-39-72-51(66)45(5)6)34-22-16-28-40-73-52(67)46(7)8)60-57(59-55)63(35-23-17-29-41-74-53(68)47(9)10)36-24-18-30-42-75-54(69)48(11)12/h1,3,5,7,9,11,13-42H2,2,4,6,8,10,12H3.
What are the key properties of 5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate?
5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate has a molecular weight of 1051.38 g/mol, XLogP of 10.03, 45 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4,6-bis[bis[5-(2-methylprop-2-enoyloxy)pentyl]amino]-1,3,5-triazin-2-yl]-[5-(2-methylprop-2-enoyloxy)pentyl]amino]pentyl 2-methylprop-2-enoate is sourced from PubChem (CID 23463417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).