2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride

C13H22ClN — CID 28869

IUPAC2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride
SMILESC[NH+](C)C1CCC=CC2=C1CCCC2.[Cl-]
InChIInChI=1S/C13H21N.ClH/c1-14(2)13-10-6-4-8-11-7-3-5-9-12(11)13;/h4,8,13H,3,5-7,9-10H2,1-2H3;1H
InChIKeyZUFMJVZMPFYAPX-UHFFFAOYSA-N
MW227.78 g/mol
LogP-1.28
Rot. Bonds1

About 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride

2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride (PubChem CID 28869) has the molecular formula C13H22ClN and a molecular weight of 227.78 g/mol. Its IUPAC name is 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride.

Molecular Properties

Compound Name2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride
PubChem CID28869
Molecular FormulaC13H22ClN
Molecular Weight227.78 g/mol
Exact Mass227.14
IUPAC Name2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride
SMILESC[NH+](C)C1CCC=CC2=C1CCCC2.[Cl-]
InChIInChI=1S/C13H21N.ClH/c1-14(2)13-10-6-4-8-11-7-3-5-9-12(11)13;/h4,8,13H,3,5-7,9-10H2,1-2H3;1H
InChIKeyZUFMJVZMPFYAPX-UHFFFAOYSA-N
XLogP-1.28
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.78
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride?
The IUPAC name of 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride (CID 28869) is 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride.
What is the SMILES notation for 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride?
The canonical SMILES for 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride is C[NH+](C)C1CCC=CC2=C1CCCC2.[Cl-].
What is the InChIKey of 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride?
The InChIKey is ZUFMJVZMPFYAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N.ClH/c1-14(2)13-10-6-4-8-11-7-3-5-9-12(11)13;/h4,8,13H,3,5-7,9-10H2,1-2H3;1H.
What are the key properties of 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride?
2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride has a molecular weight of 227.78 g/mol, XLogP of -1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,7,8,9-hexahydro-1H-benzo[7]annulen-9-yl(dimethyl)azanium chloride is sourced from PubChem (CID 28869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).