2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine

C39H64BrN7O16 — CID 161425578

IUPAC2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine
SMILESC#CCBr.C#CCOCCOCCOCCOCCN.C#CCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[N-]=[N+]=NCCOCCOCCOCCO
InChIInChI=1S/C17H23N3O8.C11H21NO4.C8H17N3O4.C3H3Br/c1-2-6-25-8-10-27-12-13-28-11-9-26-7-5-18-16-4-3-15(19(21)22)14-17(16)20(23)24;1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12;9-11-10-1-3-13-5-7-15-8-6-14-4-2-12;1-2-3-4/h1,3-4,14,18H,5-13H2;1H,3-12H2;12H,1-8H2;1H,3H2
InChIKeyVXHUWSSFKSDLEK-UHFFFAOYSA-N
MW966.88 g/mol
LogP2.61
Rot. Bonds39

About 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine

2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine (PubChem CID 161425578) has the molecular formula C39H64BrN7O16 and a molecular weight of 966.88 g/mol. Its IUPAC name is 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine
PubChem CID161425578
Molecular FormulaC39H64BrN7O16
Molecular Weight966.88 g/mol
Exact Mass965.36
IUPAC Name2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine
SMILESC#CCBr.C#CCOCCOCCOCCOCCN.C#CCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[N-]=[N+]=NCCOCCOCCOCCO
InChIInChI=1S/C17H23N3O8.C11H21NO4.C8H17N3O4.C3H3Br/c1-2-6-25-8-10-27-12-13-28-11-9-26-7-5-18-16-4-3-15(19(21)22)14-17(16)20(23)24;1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12;9-11-10-1-3-13-5-7-15-8-6-14-4-2-12;1-2-3-4/h1,3-4,14,18H,5-13H2;1H,3-12H2;12H,1-8H2;1H,3H2
InChIKeyVXHUWSSFKSDLEK-UHFFFAOYSA-N
XLogP2.61
TPSA294.85 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds39
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.88
LogP ≤ 52.61
H-Bond Donors ≤ 53
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine (CID 161425578) is 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine is C#CCBr.C#CCOCCOCCOCCOCCN.C#CCOCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[N-]=[N+]=NCCOCCOCCOCCO.
What is the InChIKey of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine?
The InChIKey is VXHUWSSFKSDLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O8.C11H21NO4.C8H17N3O4.C3H3Br/c1-2-6-25-8-10-27-12-13-28-11-9-26-7-5-18-16-4-3-15(19(21)22)14-17(16)20(23)24;1-2-4-13-6-8-15-10-11-16-9-7-14-5-3-12;9-11-10-1-3-13-5-7-15-8-6-14-4-2-12;1-2-3-4/h1,3-4,14,18H,5-13H2;1H,3-12H2;12H,1-8H2;1H,3H2.
What are the key properties of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine?
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine has a molecular weight of 966.88 g/mol, XLogP of 2.61, 39 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanol;3-bromoprop-1-yne;2,4-dinitro-N-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]aniline;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 161425578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).