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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine

C57H106N10O12 — CID 90347831

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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(COCCCC)c1nc(CCC2OCC3(CO2)COC(CCc2nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n2)OC3)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C57H106N10O12/c1-9-17-29-68-41-64(42-69-30-18-10-2)53-58-49(59-54(62-53)65(43-70-31-19-11-3)44-71-32-20-12-4)25-27-51-76-37-57(38-77-51)39-78-52(79-40-57)28-26-50-60-55(66(45-72-33-21-13-5)46-73-34-22-14-6)63-56(61-50)67(47-74-35-23-15-7)48-75-36-24-16-8/h51-52H,9-48H2,1-8H3
InChIKeyRNUSVTUKBQPLOS-UHFFFAOYSA-N
MW1123.53 g/mol
LogP9.77
Rot. Bonds50

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-tetrakis(butoxymethyl)-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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 90347831) has the molecular formula C57H106N10O12 and a molecular weight of 1123.53 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-tetrakis(butoxymethyl)-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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine
PubChem CID90347831
Molecular FormulaC57H106N10O12
Molecular Weight1123.53 g/mol
Exact Mass1122.80
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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine
SMILESCCCCOCN(COCCCC)c1nc(CCC2OCC3(CO2)COC(CCc2nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n2)OC3)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C57H106N10O12/c1-9-17-29-68-41-64(42-69-30-18-10-2)53-58-49(59-54(62-53)65(43-70-31-19-11-3)44-71-32-20-12-4)25-27-51-76-37-57(38-77-51)39-78-52(79-40-57)28-26-50-60-55(66(45-72-33-21-13-5)46-73-34-22-14-6)63-56(61-50)67(47-74-35-23-15-7)48-75-36-24-16-8/h51-52H,9-48H2,1-8H3
InChIKeyRNUSVTUKBQPLOS-UHFFFAOYSA-N
XLogP9.77
TPSA201.06 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds50
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.53
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine with MolForge

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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-tetrakis(butoxymethyl)-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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine (CID 90347831) 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-tetrakis(butoxymethyl)-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-tetrakis(butoxymethyl)-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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine is CCCCOCN(COCCCC)c1nc(CCC2OCC3(CO2)COC(CCc2nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n2)OC3)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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is RNUSVTUKBQPLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H106N10O12/c1-9-17-29-68-41-64(42-69-30-18-10-2)53-58-49(59-54(62-53)65(43-70-31-19-11-3)44-71-32-20-12-4)25-27-51-76-37-57(38-77-51)39-78-52(79-40-57)28-26-50-60-55(66(45-72-33-21-13-5)46-73-34-22-14-6)63-56(61-50)67(47-74-35-23-15-7)48-75-36-24-16-8/h51-52H,9-48H2,1-8H3.
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-tetrakis(butoxymethyl)-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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 1123.53 g/mol, XLogP of 9.77, 50 rotatable bonds, 0 hydrogen bond donors, and 22 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-tetrakis(butoxymethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 90347831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).