8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate

C41H58N6O12 — CID 18737089

IUPAC8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCN(COC(=O)C=C)c1nc(N(CCCCCCCCOC(=O)C=C)COC(=O)C=C)nc(N(COC(=O)C=C)COC(=O)C=C)n1
InChIInChI=1S/C41H58N6O12/c1-7-33(48)54-27-23-19-15-13-17-21-25-45(29-56-35(50)9-3)39-42-40(44-41(43-39)47(31-58-37(52)11-5)32-59-38(53)12-6)46(30-57-36(51)10-4)26-22-18-14-16-20-24-28-55-34(49)8-2/h7-12H,1-6,13-32H2
InChIKeyWTGARUNPIQHOBB-UHFFFAOYSA-N
MW826.94 g/mol
LogP5.18
Rot. Bonds35

About 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate

8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate (PubChem CID 18737089) has the molecular formula C41H58N6O12 and a molecular weight of 826.94 g/mol. Its IUPAC name is 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate.

Molecular Properties

Compound Name8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate
PubChem CID18737089
Molecular FormulaC41H58N6O12
Molecular Weight826.94 g/mol
Exact Mass826.41
IUPAC Name8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCCCN(COC(=O)C=C)c1nc(N(CCCCCCCCOC(=O)C=C)COC(=O)C=C)nc(N(COC(=O)C=C)COC(=O)C=C)n1
InChIInChI=1S/C41H58N6O12/c1-7-33(48)54-27-23-19-15-13-17-21-25-45(29-56-35(50)9-3)39-42-40(44-41(43-39)47(31-58-37(52)11-5)32-59-38(53)12-6)46(30-57-36(51)10-4)26-22-18-14-16-20-24-28-55-34(49)8-2/h7-12H,1-6,13-32H2
InChIKeyWTGARUNPIQHOBB-UHFFFAOYSA-N
XLogP5.18
TPSA206.19 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.94
LogP ≤ 55.18
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate?
The IUPAC name of 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate (CID 18737089) is 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate.
What is the SMILES notation for 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate?
The canonical SMILES for 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate is C=CC(=O)OCCCCCCCCN(COC(=O)C=C)c1nc(N(CCCCCCCCOC(=O)C=C)COC(=O)C=C)nc(N(COC(=O)C=C)COC(=O)C=C)n1.
What is the InChIKey of 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate?
The InChIKey is WTGARUNPIQHOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O12/c1-7-33(48)54-27-23-19-15-13-17-21-25-45(29-56-35(50)9-3)39-42-40(44-41(43-39)47(31-58-37(52)11-5)32-59-38(53)12-6)46(30-57-36(51)10-4)26-22-18-14-16-20-24-28-55-34(49)8-2/h7-12H,1-6,13-32H2.
What are the key properties of 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate?
8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate has a molecular weight of 826.94 g/mol, XLogP of 5.18, 35 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-[bis(prop-2-enoyloxymethyl)amino]-6-[prop-2-enoyloxymethyl(8-prop-2-enoyloxyoctyl)amino]-1,3,5-triazin-2-yl]-(prop-2-enoyloxymethyl)amino]octyl prop-2-enoate is sourced from PubChem (CID 18737089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).