ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide

C11H20INS — CID 143243866

IUPACethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide
SMILESCC.CNC1=CCC=CC=C1SC.I
InChIInChI=1S/C9H13NS.C2H6.HI/c1-10-8-6-4-3-5-7-9(8)11-2;1-2;/h3,5-7,10H,4H2,1-2H3;1-2H3;1H
InChIKeyFLRXGMMXGMLARS-UHFFFAOYSA-N
MW325.26 g/mol
LogP3.94
Rot. Bonds2

About ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide

ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide (PubChem CID 143243866) has the molecular formula C11H20INS and a molecular weight of 325.26 g/mol. Its IUPAC name is ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide.

Molecular Properties

Compound Nameethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide
PubChem CID143243866
Molecular FormulaC11H20INS
Molecular Weight325.26 g/mol
Exact Mass325.04
IUPAC Nameethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide
SMILESCC.CNC1=CCC=CC=C1SC.I
InChIInChI=1S/C9H13NS.C2H6.HI/c1-10-8-6-4-3-5-7-9(8)11-2;1-2;/h3,5-7,10H,4H2,1-2H3;1-2H3;1H
InChIKeyFLRXGMMXGMLARS-UHFFFAOYSA-N
XLogP3.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.26
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide?
The IUPAC name of ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide (CID 143243866) is ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide.
What is the SMILES notation for ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide?
The canonical SMILES for ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide is CC.CNC1=CCC=CC=C1SC.I.
What is the InChIKey of ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide?
The InChIKey is FLRXGMMXGMLARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NS.C2H6.HI/c1-10-8-6-4-3-5-7-9(8)11-2;1-2;/h3,5-7,10H,4H2,1-2H3;1-2H3;1H.
What are the key properties of ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide?
ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide has a molecular weight of 325.26 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-7-methylsulfanylcyclohepta-1,4,6-trien-1-amine;hydroiodide is sourced from PubChem (CID 143243866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).