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

C57H90N6O12 — CID 23463412

IUPAC[1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CN(CC(OC(=O)C(=C)C)C(C)C)c1nc(N(CC(OC(=O)C(=C)C)C(C)C)CC(OC(=O)C(=C)C)C(C)C)nc(N(CC(OC(=O)C(=C)C)C(C)C)CC(OC(=O)C(=C)C)C(C)C)n1)C(C)C
InChIInChI=1S/C57H90N6O12/c1-31(2)43(70-49(64)37(13)14)25-61(26-44(32(3)4)71-50(65)38(15)16)55-58-56(62(27-45(33(5)6)72-51(66)39(17)18)28-46(34(7)8)73-52(67)40(19)20)60-57(59-55)63(29-47(35(9)10)74-53(68)41(21)22)30-48(36(11)12)75-54(69)42(23)24/h31-36,43-48H,13,15,17,19,21,23,25-30H2,1-12,14,16,18,20,22,24H3
InChIKeySHKNWWNACAHJHQ-UHFFFAOYSA-N
MW1051.38 g/mol
LogP9.15
Rot. Bonds33

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

[1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate (PubChem CID 23463412) has the molecular formula C57H90N6O12 and a molecular weight of 1051.38 g/mol. Its IUPAC name is [1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate
PubChem CID23463412
Molecular FormulaC57H90N6O12
Molecular Weight1051.38 g/mol
Exact Mass1050.66
IUPAC Name[1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CN(CC(OC(=O)C(=C)C)C(C)C)c1nc(N(CC(OC(=O)C(=C)C)C(C)C)CC(OC(=O)C(=C)C)C(C)C)nc(N(CC(OC(=O)C(=C)C)C(C)C)CC(OC(=O)C(=C)C)C(C)C)n1)C(C)C
InChIInChI=1S/C57H90N6O12/c1-31(2)43(70-49(64)37(13)14)25-61(26-44(32(3)4)71-50(65)38(15)16)55-58-56(62(27-45(33(5)6)72-51(66)39(17)18)28-46(34(7)8)73-52(67)40(19)20)60-57(59-55)63(29-47(35(9)10)74-53(68)41(21)22)30-48(36(11)12)75-54(69)42(23)24/h31-36,43-48H,13,15,17,19,21,23,25-30H2,1-12,14,16,18,20,22,24H3
InChIKeySHKNWWNACAHJHQ-UHFFFAOYSA-N
XLogP9.15
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.38
LogP ≤ 59.15
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 [1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate (CID 23463412) is [1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CN(CC(OC(=O)C(=C)C)C(C)C)c1nc(N(CC(OC(=O)C(=C)C)C(C)C)CC(OC(=O)C(=C)C)C(C)C)nc(N(CC(OC(=O)C(=C)C)C(C)C)CC(OC(=O)C(=C)C)C(C)C)n1)C(C)C.
What is the InChIKey of [1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate?
The InChIKey is SHKNWWNACAHJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H90N6O12/c1-31(2)43(70-49(64)37(13)14)25-61(26-44(32(3)4)71-50(65)38(15)16)55-58-56(62(27-45(33(5)6)72-51(66)39(17)18)28-46(34(7)8)73-52(67)40(19)20)60-57(59-55)63(29-47(35(9)10)74-53(68)41(21)22)30-48(36(11)12)75-54(69)42(23)24/h31-36,43-48H,13,15,17,19,21,23,25-30H2,1-12,14,16,18,20,22,24H3.
What are the key properties of [1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate?
[1-[[4,6-bis[bis[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate has a molecular weight of 1051.38 g/mol, XLogP of 9.15, 33 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[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[3-methyl-2-(2-methylprop-2-enoyloxy)butyl]amino]-3-methylbutan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 23463412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).