4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine

C8H16I2N6 — CID 163591995

IUPAC4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine
SMILESICCCCCC/N=C1/NNNC(=NI)N1
InChIInChI=1S/C8H16I2N6/c9-5-3-1-2-4-6-11-7-12-8(13-10)15-16-14-7/h16H,1-6H2,(H3,11,12,13,14,15)
InChIKeyGQGRKJVZDZIBNS-UHFFFAOYSA-N
MW450.07 g/mol
LogP1.25
Rot. Bonds6

About 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine

4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine (PubChem CID 163591995) has the molecular formula C8H16I2N6 and a molecular weight of 450.07 g/mol. Its IUPAC name is 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine.

Molecular Properties

Compound Name4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine
PubChem CID163591995
Molecular FormulaC8H16I2N6
Molecular Weight450.07 g/mol
Exact Mass449.95
IUPAC Name4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine
SMILESICCCCCC/N=C1/NNNC(=NI)N1
InChIInChI=1S/C8H16I2N6/c9-5-3-1-2-4-6-11-7-12-8(13-10)15-16-14-7/h16H,1-6H2,(H3,11,12,13,14,15)
InChIKeyGQGRKJVZDZIBNS-UHFFFAOYSA-N
XLogP1.25
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.07
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine?
The IUPAC name of 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine (CID 163591995) is 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine.
What is the SMILES notation for 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine?
The canonical SMILES for 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine is ICCCCCC/N=C1/NNNC(=NI)N1.
What is the InChIKey of 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine?
The InChIKey is GQGRKJVZDZIBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16I2N6/c9-5-3-1-2-4-6-11-7-12-8(13-10)15-16-14-7/h16H,1-6H2,(H3,11,12,13,14,15).
What are the key properties of 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine?
4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine has a molecular weight of 450.07 g/mol, XLogP of 1.25, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-iodo-6-N-(6-iodohexyl)-1,2,3,5-tetrazinane-4,6-diimine is sourced from PubChem (CID 163591995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).