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

C51H78N6O12 — CID 23463419

IUPAC4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCN(CCCCOC(=O)C(=C)C)c1nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)n1
InChIInChI=1S/C51H78N6O12/c1-37(2)43(58)64-31-19-13-25-55(26-14-20-32-65-44(59)38(3)4)49-52-50(56(27-15-21-33-66-45(60)39(5)6)28-16-22-34-67-46(61)40(7)8)54-51(53-49)57(29-17-23-35-68-47(62)41(9)10)30-18-24-36-69-48(63)42(11)12/h1,3,5,7,9,11,13-36H2,2,4,6,8,10,12H3
InChIKeyQBVGSFJENAXUJT-UHFFFAOYSA-N
MW967.21 g/mol
LogP7.69
Rot. Bonds39

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

4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate (PubChem CID 23463419) has the molecular formula C51H78N6O12 and a molecular weight of 967.21 g/mol. Its IUPAC name is 4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate
PubChem CID23463419
Molecular FormulaC51H78N6O12
Molecular Weight967.21 g/mol
Exact Mass966.57
IUPAC Name4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCN(CCCCOC(=O)C(=C)C)c1nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)n1
InChIInChI=1S/C51H78N6O12/c1-37(2)43(58)64-31-19-13-25-55(26-14-20-32-65-44(59)38(3)4)49-52-50(56(27-15-21-33-66-45(60)39(5)6)28-16-22-34-67-46(61)40(7)8)54-51(53-49)57(29-17-23-35-68-47(62)41(9)10)30-18-24-36-69-48(63)42(11)12/h1,3,5,7,9,11,13-36H2,2,4,6,8,10,12H3
InChIKeyQBVGSFJENAXUJT-UHFFFAOYSA-N
XLogP7.69
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.21
LogP ≤ 57.69
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate (CID 23463419) is 4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCN(CCCCOC(=O)C(=C)C)c1nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)n1.
What is the InChIKey of 4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate?
The InChIKey is QBVGSFJENAXUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N6O12/c1-37(2)43(58)64-31-19-13-25-55(26-14-20-32-65-44(59)38(3)4)49-52-50(56(27-15-21-33-66-45(60)39(5)6)28-16-22-34-67-46(61)40(7)8)54-51(53-49)57(29-17-23-35-68-47(62)41(9)10)30-18-24-36-69-48(63)42(11)12/h1,3,5,7,9,11,13-36H2,2,4,6,8,10,12H3.
What are the key properties of 4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate?
4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate has a molecular weight of 967.21 g/mol, XLogP of 7.69, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-1,3,5-triazin-2-yl]-[4-(2-methylprop-2-enoyloxy)butyl]amino]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 23463419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).