isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate

C16H17N3O3S — CID 12694148

IUPACisoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Nc1cc2ccccc2c[n+]1N
InChIInChI=1S/C9H9N3.C7H8O3S/c10-9-5-7-3-1-2-4-8(7)6-12(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,10H,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyQWSIOMSXXOJFQQ-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.32
Rot. Bonds1

About isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate

isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate (PubChem CID 12694148) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate.

Molecular Properties

Compound Nameisoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate
PubChem CID12694148
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Nameisoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Nc1cc2ccccc2c[n+]1N
InChIInChI=1S/C9H9N3.C7H8O3S/c10-9-5-7-3-1-2-4-8(7)6-12(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,10H,11H2;2-5H,1H3,(H,8,9,10)
InChIKeyQWSIOMSXXOJFQQ-UHFFFAOYSA-N
XLogP1.32
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)
CID 139051981
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
1H-benzo[f]benzimidazol-3-ium;4-methylbenzenesulfonate
CID 139632146
4-methylbenzenesulfonate;quinolin-1-ium
CID 11702180
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656

Frequently Asked Questions

What is the IUPAC name of isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate?
The IUPAC name of isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate (CID 12694148) is isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate.
What is the SMILES notation for isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate?
The canonical SMILES for isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.Nc1cc2ccccc2c[n+]1N.
What is the InChIKey of isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate?
The InChIKey is QWSIOMSXXOJFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3.C7H8O3S/c10-9-5-7-3-1-2-4-8(7)6-12(9)11;1-6-2-4-7(5-3-6)11(8,9)10/h1-6,10H,11H2;2-5H,1H3,(H,8,9,10).
What are the key properties of isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate?
isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate has a molecular weight of 331.40 g/mol, XLogP of 1.32, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate is sourced from PubChem (CID 12694148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).