(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)

C24H30N2O6S2 — CID 134926582

IUPAC(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]C1CCc2ccccc2C1[NH3+]
InChIInChI=1S/C10H14N2.2C7H8O3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9-10H,5-6,11-12H2;2*2-5H,1H3,(H,8,9,10)
InChIKeySDOZOXIJIJYJGR-UHFFFAOYSA-N
MW506.65 g/mol
LogP1.32
Rot. Bonds2

About (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)

(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate) (PubChem CID 134926582) has the molecular formula C24H30N2O6S2 and a molecular weight of 506.65 g/mol. Its IUPAC name is (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)
PubChem CID134926582
Molecular FormulaC24H30N2O6S2
Molecular Weight506.65 g/mol
Exact Mass506.15
IUPAC Name(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]C1CCc2ccccc2C1[NH3+]
InChIInChI=1S/C10H14N2.2C7H8O3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9-10H,5-6,11-12H2;2*2-5H,1H3,(H,8,9,10)
InChIKeySDOZOXIJIJYJGR-UHFFFAOYSA-N
XLogP1.32
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate) with MolForge

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Related Compounds

antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
2,3-dihydro-1H-inden-1-yl-(4-methylphenyl)methanone
CID 65408196
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
(4S,4aR,10bR)-3-(4-methylphenyl)sulfonyl-4-(2-methylpropyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
CID 54754253
[(1S,2S)-1-azaniumyl-2,3-dihydro-1H-inden-2-yl] sulfate
CID 59408283
N-[[(1aS,7bS)-1a,2,3,7b-tetrahydronaphtho[1,2-b]azirin-1-yl]-(4-methylphenyl)-oxo-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 101367690
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
4-methylbenzenesulfonate;[(3R)-1-methyl-2-oxopyrrolidin-3-yl]azanium
CID 169430819

Frequently Asked Questions

What is the IUPAC name of (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)?
The IUPAC name of (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate) (CID 134926582) is (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate).
What is the SMILES notation for (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)?
The canonical SMILES for (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.[NH3+]C1CCc2ccccc2C1[NH3+].
What is the InChIKey of (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)?
The InChIKey is SDOZOXIJIJYJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2.2C7H8O3S/c11-9-6-5-7-3-1-2-4-8(7)10(9)12;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-4,9-10H,5-6,11-12H2;2*2-5H,1H3,(H,8,9,10).
What are the key properties of (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate)?
(1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate) has a molecular weight of 506.65 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azaniumyl-1,2,3,4-tetrahydronaphthalen-2-yl)azanium;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 134926582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).