6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine

C16H32N6O6 — CID 21439687

IUPAC6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOC(Nc1nc(N(OC)OC)nc(N(OC)OC)n1)OCCCC
InChIInChI=1S/C16H32N6O6/c1-7-9-11-27-16(28-12-10-8-2)19-13-17-14(21(23-3)24-4)20-15(18-13)22(25-5)26-6/h16H,7-12H2,1-6H3,(H,17,18,19,20)
InChIKeyCRVKCQRFZCPYFB-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.06
Rot. Bonds16

About 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine

6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine (PubChem CID 21439687) has the molecular formula C16H32N6O6 and a molecular weight of 404.47 g/mol. Its IUPAC name is 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine
PubChem CID21439687
Molecular FormulaC16H32N6O6
Molecular Weight404.47 g/mol
Exact Mass404.24
IUPAC Name6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine
SMILESCCCCOC(Nc1nc(N(OC)OC)nc(N(OC)OC)n1)OCCCC
InChIInChI=1S/C16H32N6O6/c1-7-9-11-27-16(28-12-10-8-2)19-13-17-14(21(23-3)24-4)20-15(18-13)22(25-5)26-6/h16H,7-12H2,1-6H3,(H,17,18,19,20)
InChIKeyCRVKCQRFZCPYFB-UHFFFAOYSA-N
XLogP2.06
TPSA112.56 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine (CID 21439687) is 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine is CCCCOC(Nc1nc(N(OC)OC)nc(N(OC)OC)n1)OCCCC.
What is the InChIKey of 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine?
The InChIKey is CRVKCQRFZCPYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6O6/c1-7-9-11-27-16(28-12-10-8-2)19-13-17-14(21(23-3)24-4)20-15(18-13)22(25-5)26-6/h16H,7-12H2,1-6H3,(H,17,18,19,20).
What are the key properties of 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine?
6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine has a molecular weight of 404.47 g/mol, XLogP of 2.06, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(dibutoxymethyl)-2-N,2-N,4-N,4-N-tetramethoxy-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 21439687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).