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

C33H54N6O6 — CID 57128454

IUPAC6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCNc1nc(NCCCCCCOC(=O)C(=C)C)nc(NCCCCCCOC(=O)C(=C)C)n1
InChIInChI=1S/C33H54N6O6/c1-25(2)28(40)43-22-16-10-7-13-19-34-31-37-32(35-20-14-8-11-17-23-44-29(41)26(3)4)39-33(38-31)36-21-15-9-12-18-24-45-30(42)27(5)6/h1,3,5,7-24H2,2,4,6H3,(H3,34,35,36,37,38,39)
InChIKeyZABHLVMOHMUBFC-UHFFFAOYSA-N
MW630.83 g/mol
LogP6.15
Rot. Bonds27

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

6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate (PubChem CID 57128454) has the molecular formula C33H54N6O6 and a molecular weight of 630.83 g/mol. Its IUPAC name is 6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate
PubChem CID57128454
Molecular FormulaC33H54N6O6
Molecular Weight630.83 g/mol
Exact Mass630.41
IUPAC Name6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCNc1nc(NCCCCCCOC(=O)C(=C)C)nc(NCCCCCCOC(=O)C(=C)C)n1
InChIInChI=1S/C33H54N6O6/c1-25(2)28(40)43-22-16-10-7-13-19-34-31-37-32(35-20-14-8-11-17-23-44-29(41)26(3)4)39-33(38-31)36-21-15-9-12-18-24-45-30(42)27(5)6/h1,3,5,7-24H2,2,4,6H3,(H3,34,35,36,37,38,39)
InChIKeyZABHLVMOHMUBFC-UHFFFAOYSA-N
XLogP6.15
TPSA153.66 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate?
The IUPAC name of 6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate (CID 57128454) is 6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate?
The canonical SMILES for 6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCNc1nc(NCCCCCCOC(=O)C(=C)C)nc(NCCCCCCOC(=O)C(=C)C)n1.
What is the InChIKey of 6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate?
The InChIKey is ZABHLVMOHMUBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54N6O6/c1-25(2)28(40)43-22-16-10-7-13-19-34-31-37-32(35-20-14-8-11-17-23-44-29(41)26(3)4)39-33(38-31)36-21-15-9-12-18-24-45-30(42)27(5)6/h1,3,5,7-24H2,2,4,6H3,(H3,34,35,36,37,38,39).
What are the key properties of 6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate?
6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate has a molecular weight of 630.83 g/mol, XLogP of 6.15, 27 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,6-bis[6-(2-methylprop-2-enoyloxy)hexylamino]-1,3,5-triazin-2-yl]amino]hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 57128454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).