[[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol

C33H48N6O6 — CID 123790808

IUPAC[[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol
SMILESC=CC(C)OCN(COC(C=C)C=C)c1nc(N(CO)COC(C=C)C=C)nc(N(COC(C=C)C=C)COC(C=C)C=C)n1
InChIInChI=1S/C33H48N6O6/c1-11-26(10)41-22-38(23-43-28(14-4)15-5)32-34-31(37(20-40)21-42-27(12-2)13-3)35-33(36-32)39(24-44-29(16-6)17-7)25-45-30(18-8)19-9/h11-19,26-30,40H,1-9,20-25H2,10H3
InChIKeyGMRPUQGMEZCTLB-UHFFFAOYSA-N
MW624.78 g/mol
LogP4.65
Rot. Bonds28

About [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol

[[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol (PubChem CID 123790808) has the molecular formula C33H48N6O6 and a molecular weight of 624.78 g/mol. Its IUPAC name is [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol.

Molecular Properties

Compound Name[[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol
PubChem CID123790808
Molecular FormulaC33H48N6O6
Molecular Weight624.78 g/mol
Exact Mass624.36
IUPAC Name[[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol
SMILESC=CC(C)OCN(COC(C=C)C=C)c1nc(N(CO)COC(C=C)C=C)nc(N(COC(C=C)C=C)COC(C=C)C=C)n1
InChIInChI=1S/C33H48N6O6/c1-11-26(10)41-22-38(23-43-28(14-4)15-5)32-34-31(37(20-40)21-42-27(12-2)13-3)35-33(36-32)39(24-44-29(16-6)17-7)25-45-30(18-8)19-9/h11-19,26-30,40H,1-9,20-25H2,10H3
InChIKeyGMRPUQGMEZCTLB-UHFFFAOYSA-N
XLogP4.65
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.78
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol?
The IUPAC name of [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol (CID 123790808) is [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol.
What is the SMILES notation for [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol?
The canonical SMILES for [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol is C=CC(C)OCN(COC(C=C)C=C)c1nc(N(CO)COC(C=C)C=C)nc(N(COC(C=C)C=C)COC(C=C)C=C)n1.
What is the InChIKey of [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol?
The InChIKey is GMRPUQGMEZCTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N6O6/c1-11-26(10)41-22-38(23-43-28(14-4)15-5)32-34-31(37(20-40)21-42-27(12-2)13-3)35-33(36-32)39(24-44-29(16-6)17-7)25-45-30(18-8)19-9/h11-19,26-30,40H,1-9,20-25H2,10H3.
What are the key properties of [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol?
[[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol has a molecular weight of 624.78 g/mol, XLogP of 4.65, 28 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[bis(penta-1,4-dien-3-yloxymethyl)amino]-6-[but-3-en-2-yloxymethyl(penta-1,4-dien-3-yloxymethyl)amino]-1,3,5-triazin-2-yl]-(penta-1,4-dien-3-yloxymethyl)amino]methanol is sourced from PubChem (CID 123790808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).