2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine

C51H78N6O6 — CID 66628939

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESC1CC2CC1CC2OCN(COC1CC2CCC1C2)c1nc(N(COC2CC3CCC2C3)COC2CC3CCC2C3)nc(N(COC2CC3CCC2C3)COC2CC3CCC2C3)n1
InChIInChI=1S/C51H78N6O6/c1-7-37-13-31(1)19-43(37)58-25-55(26-59-44-20-32-2-8-38(44)14-32)49-52-50(56(27-60-45-21-33-3-9-39(45)15-33)28-61-46-22-34-4-10-40(46)16-34)54-51(53-49)57(29-62-47-23-35-5-11-41(47)17-35)30-63-48-24-36-6-12-42(48)18-36/h31-48H,1-30H2
InChIKeyRTWVPCHQKHNZMM-UHFFFAOYSA-N
MW871.22 g/mol
LogP9.27
Rot. Bonds21

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 66628939) has the molecular formula C51H78N6O6 and a molecular weight of 871.22 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID66628939
Molecular FormulaC51H78N6O6
Molecular Weight871.22 g/mol
Exact Mass870.60
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESC1CC2CC1CC2OCN(COC1CC2CCC1C2)c1nc(N(COC2CC3CCC2C3)COC2CC3CCC2C3)nc(N(COC2CC3CCC2C3)COC2CC3CCC2C3)n1
InChIInChI=1S/C51H78N6O6/c1-7-37-13-31(1)19-43(37)58-25-55(26-59-44-20-32-2-8-38(44)14-32)49-52-50(56(27-60-45-21-33-3-9-39(45)15-33)28-61-46-22-34-4-10-40(46)16-34)54-51(53-49)57(29-62-47-23-35-5-11-41(47)17-35)30-63-48-24-36-6-12-42(48)18-36/h31-48H,1-30H2
InChIKeyRTWVPCHQKHNZMM-UHFFFAOYSA-N
XLogP9.27
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.22
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 66628939) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine is C1CC2CC1CC2OCN(COC1CC2CCC1C2)c1nc(N(COC2CC3CCC2C3)COC2CC3CCC2C3)nc(N(COC2CC3CCC2C3)COC2CC3CCC2C3)n1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is RTWVPCHQKHNZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H78N6O6/c1-7-37-13-31(1)19-43(37)58-25-55(26-59-44-20-32-2-8-38(44)14-32)49-52-50(56(27-60-45-21-33-3-9-39(45)15-33)28-61-46-22-34-4-10-40(46)16-34)54-51(53-49)57(29-62-47-23-35-5-11-41(47)17-35)30-63-48-24-36-6-12-42(48)18-36/h31-48H,1-30H2.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 871.22 g/mol, XLogP of 9.27, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-bicyclo[2.2.1]heptanyloxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 66628939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).