2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C54H84N6O3 — CID 58789715

IUPAC2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(OCCCCCCCCCCC)cc3)nc(Nc3cccc(OCCCCCCCCCCC)c3)n2)cc1
InChIInChI=1S/C54H84N6O3/c1-4-7-10-13-16-19-22-25-28-42-61-49-38-34-46(35-39-49)55-52-58-53(56-47-36-40-50(41-37-47)62-43-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-32-31-33-51(45-48)63-44-30-27-24-21-18-15-12-9-6-3/h31-41,45H,4-30,42-44H2,1-3H3,(H3,55,56,57,58,59,60)
InChIKeyMDRWDUCOYWHZOA-UHFFFAOYSA-N
MW865.31 g/mol
LogP16.83
Rot. Bonds39

About 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine

2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 58789715) has the molecular formula C54H84N6O3 and a molecular weight of 865.31 g/mol. Its IUPAC name is 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID58789715
Molecular FormulaC54H84N6O3
Molecular Weight865.31 g/mol
Exact Mass864.66
IUPAC Name2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine
SMILESCCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(OCCCCCCCCCCC)cc3)nc(Nc3cccc(OCCCCCCCCCCC)c3)n2)cc1
InChIInChI=1S/C54H84N6O3/c1-4-7-10-13-16-19-22-25-28-42-61-49-38-34-46(35-39-49)55-52-58-53(56-47-36-40-50(41-37-47)62-43-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-32-31-33-51(45-48)63-44-30-27-24-21-18-15-12-9-6-3/h31-41,45H,4-30,42-44H2,1-3H3,(H3,55,56,57,58,59,60)
InChIKeyMDRWDUCOYWHZOA-UHFFFAOYSA-N
XLogP16.83
TPSA102.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.31
LogP ≤ 516.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

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CID 54806628

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 58789715) is 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCCCCCCCCCCOc1ccc(Nc2nc(Nc3ccc(OCCCCCCCCCCC)cc3)nc(Nc3cccc(OCCCCCCCCCCC)c3)n2)cc1.
What is the InChIKey of 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is MDRWDUCOYWHZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H84N6O3/c1-4-7-10-13-16-19-22-25-28-42-61-49-38-34-46(35-39-49)55-52-58-53(56-47-36-40-50(41-37-47)62-43-29-26-23-20-17-14-11-8-5-2)60-54(59-52)57-48-32-31-33-51(45-48)63-44-30-27-24-21-18-15-12-9-6-3/h31-41,45H,4-30,42-44H2,1-3H3,(H3,55,56,57,58,59,60).
What are the key properties of 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine?
2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 865.31 g/mol, XLogP of 16.83, 39 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-undecoxyphenyl)-4-N,6-N-bis(4-undecoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 58789715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).