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

C29H50N10O8 — CID 59409284

IUPAC6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCCOCNc1nc(CCC2OCC3(CO2)COC(CCc2nc(NCOCC)nc(NCOCC)n2)OC3)nc(NCOCC)n1
InChIInChI=1S/C29H50N10O8/c1-5-40-17-30-25-34-21(35-26(38-25)31-18-41-6-2)9-11-23-44-13-29(14-45-23)15-46-24(47-16-29)12-10-22-36-27(32-19-42-7-3)39-28(37-22)33-20-43-8-4/h23-24H,5-20H2,1-4H3,(H2,30,31,34,35,38)(H2,32,33,36,37,39)
InChIKeySCRBSAGQKQRZJZ-UHFFFAOYSA-N
MW666.78 g/mol
LogP1.98
Rot. Bonds22

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

6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 59409284) has the molecular formula C29H50N10O8 and a molecular weight of 666.78 g/mol. Its IUPAC name is 6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine
PubChem CID59409284
Molecular FormulaC29H50N10O8
Molecular Weight666.78 g/mol
Exact Mass666.38
IUPAC Name6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCCOCNc1nc(CCC2OCC3(CO2)COC(CCc2nc(NCOCC)nc(NCOCC)n2)OC3)nc(NCOCC)n1
InChIInChI=1S/C29H50N10O8/c1-5-40-17-30-25-34-21(35-26(38-25)31-18-41-6-2)9-11-23-44-13-29(14-45-23)15-46-24(47-16-29)12-10-22-36-27(32-19-42-7-3)39-28(37-22)33-20-43-8-4/h23-24H,5-20H2,1-4H3,(H2,30,31,34,35,38)(H2,32,33,36,37,39)
InChIKeySCRBSAGQKQRZJZ-UHFFFAOYSA-N
XLogP1.98
TPSA199.30 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.78
LogP ≤ 51.98
H-Bond Donors ≤ 54
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(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine (CID 59409284) is 6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine is CCOCNc1nc(CCC2OCC3(CO2)COC(CCc2nc(NCOCC)nc(NCOCC)n2)OC3)nc(NCOCC)n1.
What is the InChIKey of 6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is SCRBSAGQKQRZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50N10O8/c1-5-40-17-30-25-34-21(35-26(38-25)31-18-41-6-2)9-11-23-44-13-29(14-45-23)15-46-24(47-16-29)12-10-22-36-27(32-19-42-7-3)39-28(37-22)33-20-43-8-4/h23-24H,5-20H2,1-4H3,(H2,30,31,34,35,38)(H2,32,33,36,37,39).
What are the key properties of 6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine?
6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 666.78 g/mol, XLogP of 1.98, 22 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[2-[4,6-bis(ethoxymethylamino)-1,3,5-triazin-2-yl]ethyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]ethyl]-2-N,4-N-bis(ethoxymethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 59409284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).