(2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)

C30H38N4O6S2 — CID 139082473

IUPAC(2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Nc1ccccc1C[NH2+]CC[NH2+]Cc1ccccc1N
InChIInChI=1S/C16H22N4.2C7H8O3S/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-8,19-20H,9-12,17-18H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyNZIDWADLCHMTMS-UHFFFAOYSA-N
MW614.79 g/mol
LogP1.48
Rot. Bonds9

About (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)

(2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate) (PubChem CID 139082473) has the molecular formula C30H38N4O6S2 and a molecular weight of 614.79 g/mol. Its IUPAC name is (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate).

Molecular Properties

Compound Name(2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)
PubChem CID139082473
Molecular FormulaC30H38N4O6S2
Molecular Weight614.79 g/mol
Exact Mass614.22
IUPAC Name(2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)
SMILESCc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Nc1ccccc1C[NH2+]CC[NH2+]Cc1ccccc1N
InChIInChI=1S/C16H22N4.2C7H8O3S/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-8,19-20H,9-12,17-18H2;2*2-5H,1H3,(H,8,9,10)
InChIKeyNZIDWADLCHMTMS-UHFFFAOYSA-N
XLogP1.48
TPSA199.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.79
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2-aminophenyl)azanium;(2-azaniumylphenyl)azanium;tris(4-methylbenzenesulfonate)
CID 139051981
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
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
benzyl(phenyl)azanium;4-methylbenzenesulfonate
CID 139812719
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667

Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)?
The IUPAC name of (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate) (CID 139082473) is (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate).
What is the SMILES notation for (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)?
The canonical SMILES for (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate) is Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Nc1ccccc1C[NH2+]CC[NH2+]Cc1ccccc1N.
What is the InChIKey of (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)?
The InChIKey is NZIDWADLCHMTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4.2C7H8O3S/c17-15-7-3-1-5-13(15)11-19-9-10-20-12-14-6-2-4-8-16(14)18;2*1-6-2-4-7(5-3-6)11(8,9)10/h1-8,19-20H,9-12,17-18H2;2*2-5H,1H3,(H,8,9,10).
What are the key properties of (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate)?
(2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate) has a molecular weight of 614.79 g/mol, XLogP of 1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)methyl-[2-[(2-aminophenyl)methylazaniumyl]ethyl]azanium;bis(4-methylbenzenesulfonate) is sourced from PubChem (CID 139082473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).