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

C35H64ClN17O12 — CID 131987411

IUPAC2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine
SMILES[N-]=[N+]=NCCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])c1nc(Cl)nc(N(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCN=[N+]=[N-])n1
InChIInChI=1S/C35H64ClN17O12/c36-33-45-34(52(5-13-58-21-29-62-25-17-54-9-1-41-48-37)6-14-59-22-30-63-26-18-55-10-2-42-49-38)47-35(46-33)53(7-15-60-23-31-64-27-19-56-11-3-43-50-39)8-16-61-24-32-65-28-20-57-12-4-44-51-40/h1-32H2
InChIKeyHUKQVKJYMNZBCG-UHFFFAOYSA-N
MW950.46 g/mol
LogP3.58
Rot. Bonds50

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

2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine (PubChem CID 131987411) has the molecular formula C35H64ClN17O12 and a molecular weight of 950.46 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]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-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine
PubChem CID131987411
Molecular FormulaC35H64ClN17O12
Molecular Weight950.46 g/mol
Exact Mass949.46
IUPAC Name2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine
SMILES[N-]=[N+]=NCCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])c1nc(Cl)nc(N(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCN=[N+]=[N-])n1
InChIInChI=1S/C35H64ClN17O12/c36-33-45-34(52(5-13-58-21-29-62-25-17-54-9-1-41-48-37)6-14-59-22-30-63-26-18-55-10-2-42-49-38)47-35(46-33)53(7-15-60-23-31-64-27-19-56-11-3-43-50-39)8-16-61-24-32-65-28-20-57-12-4-44-51-40/h1-32H2
InChIKeyHUKQVKJYMNZBCG-UHFFFAOYSA-N
XLogP3.58
TPSA350.95 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds50
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500950.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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-(2-azidoethoxy)ethoxy]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-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine (CID 131987411) is 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]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-(2-azidoethoxy)ethoxy]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-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine is [N-]=[N+]=NCCOCCOCCOCCN(CCOCCOCCOCCN=[N+]=[N-])c1nc(Cl)nc(N(CCOCCOCCOCCN=[N+]=[N-])CCOCCOCCOCCN=[N+]=[N-])n1.
What is the InChIKey of 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine?
The InChIKey is HUKQVKJYMNZBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H64ClN17O12/c36-33-45-34(52(5-13-58-21-29-62-25-17-54-9-1-41-48-37)6-14-59-22-30-63-26-18-55-10-2-42-49-38)47-35(46-33)53(7-15-60-23-31-64-27-19-56-11-3-43-50-39)8-16-61-24-32-65-28-20-57-12-4-44-51-40/h1-32H2.
What are the key properties of 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine?
2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine has a molecular weight of 950.46 g/mol, XLogP of 3.58, 50 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N-tetrakis[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl]-6-chloro-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 131987411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).