6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine

C54H88N12O12 — CID 160705568

About 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine

6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 160705568) has the molecular formula C54H88N12O12 and a molecular weight of 1097.37 g/mol. Its IUPAC name is 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 160705568
• Molecular Formula: C54H88N12O12
• Molecular Weight: 1097.37 g/mol
• Exact Mass: 1096.66
• IUPAC Name: 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: C=CCC.C=CCOCN(COCC=C)c1nc(N(COC)COC)nc(N(COCC=C)COCC=C)n1.C=CCOCN(COCC=C)c1nc(N(COCC=C)COCC=C)nc(N(COCC=C)COCC=C)n1
• InChI: InChI=1S/C27H42N6O6.C23H38N6O6.C4H8/c1-7-13-34-19-31(20-35-14-8-2)25-28-26(32(21-36-15-9-3)22-37-16-10-4)30-27(29-25)33(23-38-17-11-5)24-39-18-12-6;1-7-11-32-17-28(18-33-12-8-2)22-24-21(27(15-30-5)16-31-6)25-23(26-22)29(19-34-13-9-3)20-35-14-10-4;1-3-4-2/h7-12H,1-6,13-24H2;7-10H,1-4,11-20H2,5-6H3;3H,1,4H2,2H3
• InChIKey: RREGSLZWTDJISH-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 207.54 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.37
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 160705568) is 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine is C=CCC.C=CCOCN(COCC=C)c1nc(N(COC)COC)nc(N(COCC=C)COCC=C)n1.C=CCOCN(COCC=C)c1nc(N(COCC=C)COCC=C)nc(N(COCC=C)COCC=C)n1.

What is the InChIKey of 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is RREGSLZWTDJISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N6O6.C23H38N6O6.C4H8/c1-7-13-34-19-31(20-35-14-8-2)25-28-26(32(21-36-15-9-3)22-37-16-10-4)30-27(29-25)33(23-38-17-11-5)24-39-18-12-6;1-7-11-32-17-28(18-33-12-8-2)22-24-21(27(15-30-5)16-31-6)25-23(26-22)29(19-34-13-9-3)20-35-14-10-4;1-3-4-2/h7-12H,1-6,13-24H2;7-10H,1-4,11-20H2,5-6H3;3H,1,4H2,2H3.

What are the key properties of 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine?

6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 1097.37 g/mol, XLogP of 6.97, 51 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,6-N-bis(methoxymethyl)-2-N,2-N,4-N,4-N-tetrakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine;but-1-ene;2-N,2-N,4-N,4-N,6-N,6-N-hexakis(prop-2-enoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 160705568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).