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

C51H78N6O12 — CID 23463418

IUPAC[3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CN(CC(C)COC(=O)C(=C)C)c1nc(N(CC(C)COC(=O)C(=C)C)CC(C)COC(=O)C(=C)C)nc(N(CC(C)COC(=O)C(=C)C)CC(C)COC(=O)C(=C)C)n1
InChIInChI=1S/C51H78N6O12/c1-31(2)43(58)64-25-37(13)19-55(20-38(14)26-65-44(59)32(3)4)49-52-50(56(21-39(15)27-66-45(60)33(5)6)22-40(16)28-67-46(61)34(7)8)54-51(53-49)57(23-41(17)29-68-47(62)35(9)10)24-42(18)30-69-48(63)36(11)12/h37-42H,1,3,5,7,9,11,19-30H2,2,4,6,8,10,12-18H3
InChIKeyACZQDTCCTHTEET-UHFFFAOYSA-N
MW967.21 g/mol
LogP6.82
Rot. Bonds33

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

[3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate (PubChem CID 23463418) has the molecular formula C51H78N6O12 and a molecular weight of 967.21 g/mol. Its IUPAC name is [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate
PubChem CID23463418
Molecular FormulaC51H78N6O12
Molecular Weight967.21 g/mol
Exact Mass966.57
IUPAC Name[3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)CN(CC(C)COC(=O)C(=C)C)c1nc(N(CC(C)COC(=O)C(=C)C)CC(C)COC(=O)C(=C)C)nc(N(CC(C)COC(=O)C(=C)C)CC(C)COC(=O)C(=C)C)n1
InChIInChI=1S/C51H78N6O12/c1-31(2)43(58)64-25-37(13)19-55(20-38(14)26-65-44(59)32(3)4)49-52-50(56(21-39(15)27-66-45(60)33(5)6)22-40(16)28-67-46(61)34(7)8)54-51(53-49)57(23-41(17)29-68-47(62)35(9)10)24-42(18)30-69-48(63)36(11)12/h37-42H,1,3,5,7,9,11,19-30H2,2,4,6,8,10,12-18H3
InChIKeyACZQDTCCTHTEET-UHFFFAOYSA-N
XLogP6.82
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.21
LogP ≤ 56.82
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 [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate (CID 23463418) is [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)CN(CC(C)COC(=O)C(=C)C)c1nc(N(CC(C)COC(=O)C(=C)C)CC(C)COC(=O)C(=C)C)nc(N(CC(C)COC(=O)C(=C)C)CC(C)COC(=O)C(=C)C)n1.
What is the InChIKey of [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate?
The InChIKey is ACZQDTCCTHTEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N6O12/c1-31(2)43(58)64-25-37(13)19-55(20-38(14)26-65-44(59)32(3)4)49-52-50(56(21-39(15)27-66-45(60)33(5)6)22-40(16)28-67-46(61)34(7)8)54-51(53-49)57(23-41(17)29-68-47(62)35(9)10)24-42(18)30-69-48(63)36(11)12/h37-42H,1,3,5,7,9,11,19-30H2,2,4,6,8,10,12-18H3.
What are the key properties of [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate?
[3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate has a molecular weight of 967.21 g/mol, XLogP of 6.82, 33 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4,6-bis[bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-1,3,5-triazin-2-yl]-[2-methyl-3-(2-methylprop-2-enoyloxy)propyl]amino]-2-methylpropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 23463418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).