3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium

C10H21N2+ — CID 123473292

IUPAC3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium
SMILESCC1CNCC(C)(C)/C=[N+](/C)C1
InChIInChI=1S/C10H21N2/c1-9-5-11-7-10(2,3)8-12(4)6-9/h8-9,11H,5-7H2,1-4H3/q+1/b12-8-
InChIKeyVCYJLPDYSXUWKN-WQLSENKSSA-N
MW169.29 g/mol
LogP0.96
Rot. Bonds

About 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium

3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium (PubChem CID 123473292) has the molecular formula C10H21N2+ and a molecular weight of 169.29 g/mol. Its IUPAC name is 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium.

Molecular Properties

Compound Name3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium
PubChem CID123473292
Molecular FormulaC10H21N2+
Molecular Weight169.29 g/mol
Exact Mass169.17
IUPAC Name3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium
SMILESCC1CNCC(C)(C)/C=[N+](/C)C1
InChIInChI=1S/C10H21N2/c1-9-5-11-7-10(2,3)8-12(4)6-9/h8-9,11H,5-7H2,1-4H3/q+1/b12-8-
InChIKeyVCYJLPDYSXUWKN-WQLSENKSSA-N
XLogP0.96
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium with MolForge

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Related Compounds

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1,1,3-trimethylcyclobutane
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(6S)-2,2-diethyl-6-methylpiperazine
CID 82416009
(2R)-2,6,6-trimethyl-1,4-oxazepane
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7-methyl-2,3,3a,4,5,6,8,8a-octahydro-1H-pyrrolo[3,4-c]azepin-7-amine
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CID 103968293

Frequently Asked Questions

What is the IUPAC name of 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium?
The IUPAC name of 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium (CID 123473292) is 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium.
What is the SMILES notation for 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium?
The canonical SMILES for 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium is CC1CNCC(C)(C)/C=[N+](/C)C1.
What is the InChIKey of 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium?
The InChIKey is VCYJLPDYSXUWKN-WQLSENKSSA-N. The full InChI is InChI=1S/C10H21N2/c1-9-5-11-7-10(2,3)8-12(4)6-9/h8-9,11H,5-7H2,1-4H3/q+1/b12-8-.
What are the key properties of 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium?
3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium has a molecular weight of 169.29 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7,7-tetramethyl-2,3,4,8-tetrahydro-1H-1,5-diazocin-5-ium is sourced from PubChem (CID 123473292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).