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

C19H32ClN17O4 — CID 176784773

IUPAC2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine
SMILES[N-]=[N+]=NCCOCCN(CCOCCN=[N+]=[N-])c1nc(Cl)nc(N(CCOCCN=[N+]=[N-])CCOCCN=[N+]=[N-])n1
InChIInChI=1S/C19H32ClN17O4/c20-17-29-18(36(5-13-38-9-1-25-32-21)6-14-39-10-2-26-33-22)31-19(30-17)37(7-15-40-11-3-27-34-23)8-16-41-12-4-28-35-24/h1-16H2
InChIKeyFFCSCYQFQBYNPY-UHFFFAOYSA-N
MW598.03 g/mol
LogP3.45
Rot. Bonds26

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

2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine (PubChem CID 176784773) has the molecular formula C19H32ClN17O4 and a molecular weight of 598.03 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine
PubChem CID176784773
Molecular FormulaC19H32ClN17O4
Molecular Weight598.03 g/mol
Exact Mass597.25
IUPAC Name2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine
SMILES[N-]=[N+]=NCCOCCN(CCOCCN=[N+]=[N-])c1nc(Cl)nc(N(CCOCCN=[N+]=[N-])CCOCCN=[N+]=[N-])n1
InChIInChI=1S/C19H32ClN17O4/c20-17-29-18(36(5-13-38-9-1-25-32-21)6-14-39-10-2-26-33-22)31-19(30-17)37(7-15-40-11-3-27-34-23)8-16-41-12-4-28-35-24/h1-16H2
InChIKeyFFCSCYQFQBYNPY-UHFFFAOYSA-N
XLogP3.45
TPSA277.11 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.03
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-azidoethoxy)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-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine (CID 176784773) is 2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)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-azidoethoxy)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-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine is [N-]=[N+]=NCCOCCN(CCOCCN=[N+]=[N-])c1nc(Cl)nc(N(CCOCCN=[N+]=[N-])CCOCCN=[N+]=[N-])n1.
What is the InChIKey of 2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine?
The InChIKey is FFCSCYQFQBYNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32ClN17O4/c20-17-29-18(36(5-13-38-9-1-25-32-21)6-14-39-10-2-26-33-22)31-19(30-17)37(7-15-40-11-3-27-34-23)8-16-41-12-4-28-35-24/h1-16H2.
What are the key properties of 2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine?
2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine has a molecular weight of 598.03 g/mol, XLogP of 3.45, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N-tetrakis[2-(2-azidoethoxy)ethyl]-6-chloro-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 176784773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).