5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one

C41H65N5O13 — CID 18934132

IUPAC5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOC(OCC)N(c1nc(OCC)nc(N(C(OCC)OCCC(=O)C(=C)C)C(OCC)OCCC(=O)C(=C)C)n1)C(OCC)OCCC(=O)C(=C)C
InChIInChI=1S/C41H65N5O13/c1-14-51-37-43-35(45(38(52-15-2)56-23-19-31(47)27(6)7)39(53-16-3)57-24-20-32(48)28(8)9)42-36(44-37)46(40(54-17-4)58-25-21-33(49)29(10)11)41(55-18-5)59-26-22-34(50)30(12)13/h38-41H,6,8,10,12,14-26H2,1-5,7,9,11,13H3
InChIKeyIFCLWDFFYBLQOQ-UHFFFAOYSA-N
MW835.99 g/mol
LogP5.37
Rot. Bonds36

About 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one

5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one (PubChem CID 18934132) has the molecular formula C41H65N5O13 and a molecular weight of 835.99 g/mol. Its IUPAC name is 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one
PubChem CID18934132
Molecular FormulaC41H65N5O13
Molecular Weight835.99 g/mol
Exact Mass835.46
IUPAC Name5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CCOC(OCC)N(c1nc(OCC)nc(N(C(OCC)OCCC(=O)C(=C)C)C(OCC)OCCC(=O)C(=C)C)n1)C(OCC)OCCC(=O)C(=C)C
InChIInChI=1S/C41H65N5O13/c1-14-51-37-43-35(45(38(52-15-2)56-23-19-31(47)27(6)7)39(53-16-3)57-24-20-32(48)28(8)9)42-36(44-37)46(40(54-17-4)58-25-21-33(49)29(10)11)41(55-18-5)59-26-22-34(50)30(12)13/h38-41H,6,8,10,12,14-26H2,1-5,7,9,11,13H3
InChIKeyIFCLWDFFYBLQOQ-UHFFFAOYSA-N
XLogP5.37
TPSA196.50 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds36
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.99
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'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 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one?
The IUPAC name of 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one (CID 18934132) is 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one?
The canonical SMILES for 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one is C=C(C)C(=O)CCOC(OCC)N(c1nc(OCC)nc(N(C(OCC)OCCC(=O)C(=C)C)C(OCC)OCCC(=O)C(=C)C)n1)C(OCC)OCCC(=O)C(=C)C.
What is the InChIKey of 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one?
The InChIKey is IFCLWDFFYBLQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65N5O13/c1-14-51-37-43-35(45(38(52-15-2)56-23-19-31(47)27(6)7)39(53-16-3)57-24-20-32(48)28(8)9)42-36(44-37)46(40(54-17-4)58-25-21-33(49)29(10)11)41(55-18-5)59-26-22-34(50)30(12)13/h38-41H,6,8,10,12,14-26H2,1-5,7,9,11,13H3.
What are the key properties of 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one?
5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one has a molecular weight of 835.99 g/mol, XLogP of 5.37, 36 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[bis[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-6-ethoxy-1,3,5-triazin-2-yl]-[ethoxy-(4-methyl-3-oxopent-4-enoxy)methyl]amino]-ethoxymethoxy]-2-methylpent-1-en-3-one is sourced from PubChem (CID 18934132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).