3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol

C33H46N10O15S — CID 158294345

IUPAC3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCN=[N+]=[N-])cc1.O=[N+]([O-])c1ncccc1O.[N-]=[N+]=NCCOCCOCCOCCOc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O6S.C13H19N5O6.C5H4N2O3/c1-14-2-4-15(5-3-14)25(19,20)24-13-12-23-11-10-22-9-8-21-7-6-17-18-16;14-17-16-4-5-21-6-7-22-8-9-23-10-11-24-12-2-1-3-15-13(12)18(19)20;8-4-2-1-3-6-5(4)7(9)10/h2-5H,6-13H2,1H3;1-3H,4-11H2;1-3,8H
InChIKeyGLSNBSRQXMRHRU-UHFFFAOYSA-N
MW854.85 g/mol
LogP4.48
Rot. Bonds29

About 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol

3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol (PubChem CID 158294345) has the molecular formula C33H46N10O15S and a molecular weight of 854.85 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol.

Molecular Properties

Compound Name3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol
PubChem CID158294345
Molecular FormulaC33H46N10O15S
Molecular Weight854.85 g/mol
Exact Mass854.29
IUPAC Name3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol
SMILESCc1ccc(S(=O)(=O)OCCOCCOCCOCCN=[N+]=[N-])cc1.O=[N+]([O-])c1ncccc1O.[N-]=[N+]=NCCOCCOCCOCCOc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O6S.C13H19N5O6.C5H4N2O3/c1-14-2-4-15(5-3-14)25(19,20)24-13-12-23-11-10-22-9-8-21-7-6-17-18-16;14-17-16-4-5-21-6-7-22-8-9-23-10-11-24-12-2-1-3-15-13(12)18(19)20;8-4-2-1-3-6-5(4)7(9)10/h2-5H,6-13H2,1H3;1-3H,4-11H2;1-3,8H
InChIKeyGLSNBSRQXMRHRU-UHFFFAOYSA-N
XLogP4.48
TPSA337.79 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.85
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol?
The IUPAC name of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol (CID 158294345) is 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol.
What is the SMILES notation for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol?
The canonical SMILES for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol is Cc1ccc(S(=O)(=O)OCCOCCOCCOCCN=[N+]=[N-])cc1.O=[N+]([O-])c1ncccc1O.[N-]=[N+]=NCCOCCOCCOCCOc1cccnc1[N+](=O)[O-].
What is the InChIKey of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol?
The InChIKey is GLSNBSRQXMRHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S.C13H19N5O6.C5H4N2O3/c1-14-2-4-15(5-3-14)25(19,20)24-13-12-23-11-10-22-9-8-21-7-6-17-18-16;14-17-16-4-5-21-6-7-22-8-9-23-10-11-24-12-2-1-3-15-13(12)18(19)20;8-4-2-1-3-6-5(4)7(9)10/h2-5H,6-13H2,1H3;1-3H,4-11H2;1-3,8H.
What are the key properties of 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol?
3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol has a molecular weight of 854.85 g/mol, XLogP of 4.48, 29 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-2-nitropyridine;2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate;2-nitropyridin-3-ol is sourced from PubChem (CID 158294345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).