6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine

C16H26N2S — CID 88702694

IUPAC6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine
SMILESCN(C)CCCCCCS1=c2ccccc2=CCN1
InChIInChI=1S/C16H26N2S/c1-18(2)13-7-3-4-8-14-19-16-10-6-5-9-15(16)11-12-17-19/h5-6,9-11,17H,3-4,7-8,12-14H2,1-2H3
InChIKeySBUUBTXUZRESCH-UHFFFAOYSA-N
MW278.46 g/mol
LogP2.63
Rot. Bonds7

About 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine

6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine (PubChem CID 88702694) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine.

Molecular Properties

Compound Name6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine
PubChem CID88702694
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine
SMILESCN(C)CCCCCCS1=c2ccccc2=CCN1
InChIInChI=1S/C16H26N2S/c1-18(2)13-7-3-4-8-14-19-16-10-6-5-9-15(16)11-12-17-19/h5-6,9-11,17H,3-4,7-8,12-14H2,1-2H3
InChIKeySBUUBTXUZRESCH-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine?
The IUPAC name of 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine (CID 88702694) is 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine.
What is the SMILES notation for 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine?
The canonical SMILES for 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine is CN(C)CCCCCCS1=c2ccccc2=CCN1.
What is the InChIKey of 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine?
The InChIKey is SBUUBTXUZRESCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-18(2)13-7-3-4-8-14-19-16-10-6-5-9-15(16)11-12-17-19/h5-6,9-11,17H,3-4,7-8,12-14H2,1-2H3.
What are the key properties of 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine?
6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine has a molecular weight of 278.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2λ4-thia-3-azabicyclo[4.4.0]deca-1,5,7,9-tetraen-2-yl)-N,N-dimethylhexan-1-amine is sourced from PubChem (CID 88702694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).