2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine

C27H48ClN17O8 — CID 163693371

IUPAC2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine
SMILES[N-]=[N+]=NCCOCCOCCN(CCOCCOCCN=[N+]=[N-])c1nc(Cl)nc(N(CCOCCOCCN=[N+]=[N-])CCOCCOCCN=[N+]=[N-])n1
InChIInChI=1S/C27H48ClN17O8/c28-25-37-26(44(5-13-50-21-17-46-9-1-33-40-29)6-14-51-22-18-47-10-2-34-41-30)39-27(38-25)45(7-15-52-23-19-48-11-3-35-42-31)8-16-53-24-20-49-12-4-36-43-32/h1-24H2
InChIKeyJUWQBYUFQRUECK-UHFFFAOYSA-N
MW774.24 g/mol
LogP3.51
Rot. Bonds38

About 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine

2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine (PubChem CID 163693371) has the molecular formula C27H48ClN17O8 and a molecular weight of 774.24 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine
PubChem CID163693371
Molecular FormulaC27H48ClN17O8
Molecular Weight774.24 g/mol
Exact Mass773.36
IUPAC Name2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine
SMILES[N-]=[N+]=NCCOCCOCCN(CCOCCOCCN=[N+]=[N-])c1nc(Cl)nc(N(CCOCCOCCN=[N+]=[N-])CCOCCOCCN=[N+]=[N-])n1
InChIInChI=1S/C27H48ClN17O8/c28-25-37-26(44(5-13-50-21-17-46-9-1-33-40-29)6-14-51-22-18-47-10-2-34-41-30)39-27(38-25)45(7-15-52-23-19-48-11-3-35-42-31)8-16-53-24-20-49-12-4-36-43-32/h1-24H2
InChIKeyJUWQBYUFQRUECK-UHFFFAOYSA-N
XLogP3.51
TPSA314.03 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine (CID 163693371) is 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine is [N-]=[N+]=NCCOCCOCCN(CCOCCOCCN=[N+]=[N-])c1nc(Cl)nc(N(CCOCCOCCN=[N+]=[N-])CCOCCOCCN=[N+]=[N-])n1.
What is the InChIKey of 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine?
The InChIKey is JUWQBYUFQRUECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48ClN17O8/c28-25-37-26(44(5-13-50-21-17-46-9-1-33-40-29)6-14-51-22-18-47-10-2-34-41-30)39-27(38-25)45(7-15-52-23-19-48-11-3-35-42-31)8-16-53-24-20-49-12-4-36-43-32/h1-24H2.
What are the key properties of 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine?
2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine has a molecular weight of 774.24 g/mol, XLogP of 3.51, 38 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N-tetrakis[2-[2-(2-azidoethoxy)ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 163693371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).