6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine

C45H82N10O8 — CID 90347051

IUPAC6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(COCCCC)c1nc(CCC2OCC3(COC(CCc4nc(N(CC)CC)nc(N(CC)CC)n4)OC3)CO2)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C45H82N10O8/c1-9-17-25-56-33-54(34-57-26-18-10-2)43-48-38(49-44(51-43)55(35-58-27-19-11-3)36-59-28-20-12-4)22-24-40-62-31-45(32-63-40)29-60-39(61-30-45)23-21-37-46-41(52(13-5)14-6)50-42(47-37)53(15-7)16-8/h39-40H,9-36H2,1-8H3
InChIKeyTXBIMHOSYFEJNW-UHFFFAOYSA-N
MW891.21 g/mol
LogP6.76
Rot. Bonds34

About 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine

6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine (PubChem CID 90347051) has the molecular formula C45H82N10O8 and a molecular weight of 891.21 g/mol. Its IUPAC name is 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
PubChem CID90347051
Molecular FormulaC45H82N10O8
Molecular Weight891.21 g/mol
Exact Mass890.63
IUPAC Name6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(COCCCC)c1nc(CCC2OCC3(COC(CCc4nc(N(CC)CC)nc(N(CC)CC)n4)OC3)CO2)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C45H82N10O8/c1-9-17-25-56-33-54(34-57-26-18-10-2)43-48-38(49-44(51-43)55(35-58-27-19-11-3)36-59-28-20-12-4)22-24-40-62-31-45(32-63-40)29-60-39(61-30-45)23-21-37-46-41(52(13-5)14-6)50-42(47-37)53(15-7)16-8/h39-40H,9-36H2,1-8H3
InChIKeyTXBIMHOSYFEJNW-UHFFFAOYSA-N
XLogP6.76
TPSA164.14 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.21
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine (CID 90347051) is 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine is CCCCOCN(COCCCC)c1nc(CCC2OCC3(COC(CCc4nc(N(CC)CC)nc(N(CC)CC)n4)OC3)CO2)nc(N(COCCCC)COCCCC)n1.
What is the InChIKey of 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is TXBIMHOSYFEJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N10O8/c1-9-17-25-56-33-54(34-57-26-18-10-2)43-48-38(49-44(51-43)55(35-58-27-19-11-3)36-59-28-20-12-4)22-24-40-62-31-45(32-63-40)29-60-39(61-30-45)23-21-37-46-41(52(13-5)14-6)50-42(47-37)53(15-7)16-8/h39-40H,9-36H2,1-8H3.
What are the key properties of 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine?
6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 891.21 g/mol, XLogP of 6.76, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[2-[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,2-N,4-N,4-N-tetraethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90347051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).