1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium

C8H17N2+ — CID 21043719

IUPAC1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium
SMILESCN1CC/C=[N+](/C)CCC1
InChIInChI=1S/C8H17N2/c1-9-5-3-7-10(2)8-4-6-9/h5H,3-4,6-8H2,1-2H3/q+1/b9-5-
InChIKeyBRWQHIQHHGQUND-UITAMQMPSA-N
MW141.24 g/mol
LogP0.43
Rot. Bonds

About 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium

1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium (PubChem CID 21043719) has the molecular formula C8H17N2+ and a molecular weight of 141.24 g/mol. Its IUPAC name is 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium.

Molecular Properties

Compound Name1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium
PubChem CID21043719
Molecular FormulaC8H17N2+
Molecular Weight141.24 g/mol
Exact Mass141.14
IUPAC Name1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium
SMILESCN1CC/C=[N+](/C)CCC1
InChIInChI=1S/C8H17N2/c1-9-5-3-7-10(2)8-4-6-9/h5H,3-4,6-8H2,1-2H3/q+1/b9-5-
InChIKeyBRWQHIQHHGQUND-UITAMQMPSA-N
XLogP0.43
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.24
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium?
The IUPAC name of 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium (CID 21043719) is 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium.
What is the SMILES notation for 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium?
The canonical SMILES for 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium is CN1CC/C=[N+](/C)CCC1.
What is the InChIKey of 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium?
The InChIKey is BRWQHIQHHGQUND-UITAMQMPSA-N. The full InChI is InChI=1S/C8H17N2/c1-9-5-3-7-10(2)8-4-6-9/h5H,3-4,6-8H2,1-2H3/q+1/b9-5-.
What are the key properties of 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium?
1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium has a molecular weight of 141.24 g/mol, XLogP of 0.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-3,4,6,7-tetrahydro-2H-1,5-diazocin-1-ium is sourced from PubChem (CID 21043719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).