2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine

C33H66N6O6 — CID 18785361

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)COCN(COCC(C)C)c1nc(N(COCC(C)C)COCC(C)C)nc(N(COCC(C)C)COCC(C)C)n1
InChIInChI=1S/C33H66N6O6/c1-25(2)13-40-19-37(20-41-14-26(3)4)31-34-32(38(21-42-15-27(5)6)22-43-16-28(7)8)36-33(35-31)39(23-44-17-29(9)10)24-45-18-30(11)12/h25-30H,13-24H2,1-12H3
InChIKeyOJRYEKZWAVXYDV-UHFFFAOYSA-N
MW642.93 g/mol
LogP6.07
Rot. Bonds27

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 18785361) has the molecular formula C33H66N6O6 and a molecular weight of 642.93 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-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-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID18785361
Molecular FormulaC33H66N6O6
Molecular Weight642.93 g/mol
Exact Mass642.50
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESCC(C)COCN(COCC(C)C)c1nc(N(COCC(C)C)COCC(C)C)nc(N(COCC(C)C)COCC(C)C)n1
InChIInChI=1S/C33H66N6O6/c1-25(2)13-40-19-37(20-41-14-26(3)4)31-34-32(38(21-42-15-27(5)6)22-43-16-28(7)8)36-33(35-31)39(23-44-17-29(9)10)24-45-18-30(11)12/h25-30H,13-24H2,1-12H3
InChIKeyOJRYEKZWAVXYDV-UHFFFAOYSA-N
XLogP6.07
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.93
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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(2-methylpropoxymethyl)-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-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 18785361) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-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-methylpropoxymethyl)-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-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine is CC(C)COCN(COCC(C)C)c1nc(N(COCC(C)C)COCC(C)C)nc(N(COCC(C)C)COCC(C)C)n1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is OJRYEKZWAVXYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H66N6O6/c1-25(2)13-40-19-37(20-41-14-26(3)4)31-34-32(38(21-42-15-27(5)6)22-43-16-28(7)8)36-33(35-31)39(23-44-17-29(9)10)24-45-18-30(11)12/h25-30H,13-24H2,1-12H3.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 642.93 g/mol, XLogP of 6.07, 27 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-methylpropoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 18785361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).