1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane

C12H20N6O2S — CID 123379407

IUPAC1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane
SMILES[N-]=[N+]=NCCCCC#CS(=O)(=O)CCCCCCN=[N+]=[N-]
InChIInChI=1S/C12H20N6O2S/c13-17-15-9-5-1-3-7-11-21(19,20)12-8-4-2-6-10-16-18-14/h1-7,9-11H2
InChIKeyKMWXMLWINHQZEC-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.71
Rot. Bonds11

About 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane

1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane (PubChem CID 123379407) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane.

Molecular Properties

Compound Name1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane
PubChem CID123379407
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane
SMILES[N-]=[N+]=NCCCCC#CS(=O)(=O)CCCCCCN=[N+]=[N-]
InChIInChI=1S/C12H20N6O2S/c13-17-15-9-5-1-3-7-11-21(19,20)12-8-4-2-6-10-16-18-14/h1-7,9-11H2
InChIKeyKMWXMLWINHQZEC-UHFFFAOYSA-N
XLogP3.71
TPSA131.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'Michael_acceptor_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane?
The IUPAC name of 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane (CID 123379407) is 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane.
What is the SMILES notation for 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane?
The canonical SMILES for 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane is [N-]=[N+]=NCCCCC#CS(=O)(=O)CCCCCCN=[N+]=[N-].
What is the InChIKey of 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane?
The InChIKey is KMWXMLWINHQZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c13-17-15-9-5-1-3-7-11-21(19,20)12-8-4-2-6-10-16-18-14/h1-7,9-11H2.
What are the key properties of 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane?
1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane has a molecular weight of 312.40 g/mol, XLogP of 3.71, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-6-(6-azidohex-1-ynylsulfonyl)hexane is sourced from PubChem (CID 123379407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).