diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene

C18H27N3O3S — CID 139118117

IUPACdiaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene
SMILESCc1ccc(C)c(C)c1C.Cc1ccccc1S(=O)(=O)[O-].NC(N)=[NH2+]
InChIInChI=1S/C10H14.C7H8O3S.CH5N3/c1-7-5-6-8(2)10(4)9(7)3;1-6-4-2-3-5-7(6)11(8,9)10;2-1(3)4/h5-6H,1-4H3;2-5H,1H3,(H,8,9,10);(H5,2,3,4)
InChIKeyIOGMUXUUZCHRDQ-UHFFFAOYSA-N
MW365.50 g/mol
LogP0.84
Rot. Bonds1

About diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene

diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene (PubChem CID 139118117) has the molecular formula C18H27N3O3S and a molecular weight of 365.50 g/mol. Its IUPAC name is diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene.

Molecular Properties

Compound Namediaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene
PubChem CID139118117
Molecular FormulaC18H27N3O3S
Molecular Weight365.50 g/mol
Exact Mass365.18
IUPAC Namediaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene
SMILESCc1ccc(C)c(C)c1C.Cc1ccccc1S(=O)(=O)[O-].NC(N)=[NH2+]
InChIInChI=1S/C10H14.C7H8O3S.CH5N3/c1-7-5-6-8(2)10(4)9(7)3;1-6-4-2-3-5-7(6)11(8,9)10;2-1(3)4/h5-6H,1-4H3;2-5H,1H3,(H,8,9,10);(H5,2,3,4)
InChIKeyIOGMUXUUZCHRDQ-UHFFFAOYSA-N
XLogP0.84
TPSA134.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methylbenzenesulfonate;tetramethylphosphanium
CID 22725746
ruthenium(3+);tris(2,3,4-trimethylbenzenesulfonate);hexahydrate
CID 141027076
2-methylbenzenesulfonate;tris(2-chlorophenyl)sulfanium
CID 23112877
bis(dimethyl(phenyl)sulfanium);trifluoromethanesulfonate;2,3,4-trimethylbenzenesulfonate
CID 159165480
bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate
CID 139089092
2-methylbenzenesulfonamide
CID 6924
2-methylbenzenesulfonic acid
CID 6925
(2-methylphenyl)sulfonylurea
CID 20975378
bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate
CID 139120224
2-methylbenzenesulfonic acid;nickel
CID 174250296
ethane;2-methylbenzenesulfonic acid
CID 54049338
2-methylbenzenesulfonic acid;hydroiodide
CID 173271723

Frequently Asked Questions

What is the IUPAC name of diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene?
The IUPAC name of diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene (CID 139118117) is diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene.
What is the SMILES notation for diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene?
The canonical SMILES for diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene is Cc1ccc(C)c(C)c1C.Cc1ccccc1S(=O)(=O)[O-].NC(N)=[NH2+].
What is the InChIKey of diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene?
The InChIKey is IOGMUXUUZCHRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C7H8O3S.CH5N3/c1-7-5-6-8(2)10(4)9(7)3;1-6-4-2-3-5-7(6)11(8,9)10;2-1(3)4/h5-6H,1-4H3;2-5H,1H3,(H,8,9,10);(H5,2,3,4).
What are the key properties of diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene?
diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene has a molecular weight of 365.50 g/mol, XLogP of 0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylideneazanium;2-methylbenzenesulfonate;1,2,3,4-tetramethylbenzene is sourced from PubChem (CID 139118117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).