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

C49H74N6O12 — CID 88781841

IUPAC4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCN(CCCCOC(=O)C(=C)C)c1nc(N(CCCCOC(=O)C=C)CCCCOC(=O)C(=C)C)nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)n1
InChIInChI=1S/C49H74N6O12/c1-11-41(56)62-31-19-13-25-53(27-15-21-33-64-43(58)37(3)4)47-50-48(54(26-14-20-32-63-42(57)12-2)28-16-22-34-65-44(59)38(5)6)52-49(51-47)55(29-17-23-35-66-45(60)39(7)8)30-18-24-36-67-46(61)40(9)10/h11-12H,1-3,5,7,9,13-36H2,4,6,8,10H3
InChIKeyPWVPXYSOUMJBQF-UHFFFAOYSA-N
MW939.16 g/mol
LogP6.91
Rot. Bonds39

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

4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate (PubChem CID 88781841) has the molecular formula C49H74N6O12 and a molecular weight of 939.16 g/mol. Its IUPAC name is 4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate
PubChem CID88781841
Molecular FormulaC49H74N6O12
Molecular Weight939.16 g/mol
Exact Mass938.54
IUPAC Name4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate
SMILESC=CC(=O)OCCCCN(CCCCOC(=O)C(=C)C)c1nc(N(CCCCOC(=O)C=C)CCCCOC(=O)C(=C)C)nc(N(CCCCOC(=O)C(=C)C)CCCCOC(=O)C(=C)C)n1
InChIInChI=1S/C49H74N6O12/c1-11-41(56)62-31-19-13-25-53(27-15-21-33-64-43(58)37(3)4)47-50-48(54(26-14-20-32-63-42(57)12-2)28-16-22-34-65-44(59)38(5)6)52-49(51-47)55(29-17-23-35-66-45(60)39(7)8)30-18-24-36-67-46(61)40(9)10/h11-12H,1-3,5,7,9,13-36H2,4,6,8,10H3
InChIKeyPWVPXYSOUMJBQF-UHFFFAOYSA-N
XLogP6.91
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds39
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500939.16
LogP ≤ 56.91
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-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate;2-(2-prop-2-enoyloxyethylsulfanyl)ethyl prop-2-enoate
CID 158479065
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
4-hydroxybutyl 2-methylprop-2-enoate;3-hydroxypropyl prop-2-enoate
CID 87503275
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
2-[[[4-[bis[2-(2-methylprop-2-enoyloxy)ethoxymethyl]amino]-6-[[2-(methylamino)-2-oxoethyl]-[2-(2-methylprop-2-enoyloxy)ethoxymethyl]amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]ethyl 2-methylprop-2-enoate;2-[[[4-[bis(2-prop-2-enoyloxyethoxymethyl)amino]-6-[[2-(methylamino)-2-oxoethyl]-(2-prop-2-enoyloxyethoxymethyl)amino]-1,3,5-triazin-2-yl]-[2-(methylamino)-2-oxoethyl]amino]methoxy]ethyl prop-2-enoate
CID 158837987
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
bis(2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate);bis(2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate)
CID 160660181
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 159354100

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate?
The IUPAC name of 4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate (CID 88781841) is 4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate.
What is the SMILES notation for 4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate?
The canonical SMILES for 4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate is C=CC(=O)OCCCCN(CCCCOC(=O)C(=C)C)c1nc(N(CCCCOC(=O)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-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate?
The InChIKey is PWVPXYSOUMJBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H74N6O12/c1-11-41(56)62-31-19-13-25-53(27-15-21-33-64-43(58)37(3)4)47-50-48(54(26-14-20-32-63-42(57)12-2)28-16-22-34-65-44(59)38(5)6)52-49(51-47)55(29-17-23-35-66-45(60)39(7)8)30-18-24-36-67-46(61)40(9)10/h11-12H,1-3,5,7,9,13-36H2,4,6,8,10H3.
What are the key properties of 4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate?
4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate has a molecular weight of 939.16 g/mol, XLogP of 6.91, 39 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis[4-(2-methylprop-2-enoyloxy)butyl]amino]-6-[4-(2-methylprop-2-enoyloxy)butyl-(4-prop-2-enoyloxybutyl)amino]-1,3,5-triazin-2-yl]-(4-prop-2-enoyloxybutyl)amino]butyl 2-methylprop-2-enoate is sourced from PubChem (CID 88781841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).