2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine

C39H78N6O12 — CID 54547524

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOC(OCC(C)C)N(c1nc(N(C(OC)OCC(C)C)C(OC)OCC(C)C)nc(N(C(OC)OCC(C)C)C(OC)OCC(C)C)n1)C(OC)OCC(C)C
InChIInChI=1S/C39H78N6O12/c1-25(2)19-52-34(46-13)43(35(47-14)53-20-26(3)4)31-40-32(44(36(48-15)54-21-27(5)6)37(49-16)55-22-28(7)8)42-33(41-31)45(38(50-17)56-23-29(9)10)39(51-18)57-24-30(11)12/h25-30,34-39H,19-24H2,1-18H3
InChIKeyZHOMWDTZLFGEJX-UHFFFAOYSA-N
MW823.08 g/mol
LogP5.91
Rot. Bonds33

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine (PubChem CID 54547524) has the molecular formula C39H78N6O12 and a molecular weight of 823.08 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine
PubChem CID54547524
Molecular FormulaC39H78N6O12
Molecular Weight823.08 g/mol
Exact Mass822.57
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine
SMILESCOC(OCC(C)C)N(c1nc(N(C(OC)OCC(C)C)C(OC)OCC(C)C)nc(N(C(OC)OCC(C)C)C(OC)OCC(C)C)n1)C(OC)OCC(C)C
InChIInChI=1S/C39H78N6O12/c1-25(2)19-52-34(46-13)43(35(47-14)53-20-26(3)4)31-40-32(44(36(48-15)54-21-27(5)6)37(49-16)55-22-28(7)8)42-33(41-31)45(38(50-17)56-23-29(9)10)39(51-18)57-24-30(11)12/h25-30,34-39H,19-24H2,1-18H3
InChIKeyZHOMWDTZLFGEJX-UHFFFAOYSA-N
XLogP5.91
TPSA159.15 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds33
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500823.08
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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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[methoxy(2-methylpropoxy)methyl]-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[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine (CID 54547524) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-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[methoxy(2-methylpropoxy)methyl]-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[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine is COC(OCC(C)C)N(c1nc(N(C(OC)OCC(C)C)C(OC)OCC(C)C)nc(N(C(OC)OCC(C)C)C(OC)OCC(C)C)n1)C(OC)OCC(C)C.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is ZHOMWDTZLFGEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N6O12/c1-25(2)19-52-34(46-13)43(35(47-14)53-20-26(3)4)31-40-32(44(36(48-15)54-21-27(5)6)37(49-16)55-22-28(7)8)42-33(41-31)45(38(50-17)56-23-29(9)10)39(51-18)57-24-30(11)12/h25-30,34-39H,19-24H2,1-18H3.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 823.08 g/mol, XLogP of 5.91, 33 rotatable bonds, 0 hydrogen bond donors, and 18 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[methoxy(2-methylpropoxy)methyl]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 54547524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).