bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate

C20H24N8O6S6 — CID 139114855

IUPACbis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
SMILESC1=CSC(=C2SC=CS2)S1.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10N2O6S2.C6H4S4.2CH5N3/c15-21(16,17)11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)22(18,19)20;1-2-8-5(7-1)6-9-3-4-10-6;2*2-1(3)4/h1-8H,(H,15,16,17)(H,18,19,20);1-4H;2*(H5,2,3,4)/b14-13+;;;
InChIKeyJQYBSDMAODANCA-VPOCKCTCSA-N
MW664.86 g/mol
LogP-0.04
Rot. Bonds4

About bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate

bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate (PubChem CID 139114855) has the molecular formula C20H24N8O6S6 and a molecular weight of 664.86 g/mol. Its IUPAC name is bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate.

Molecular Properties

Compound Namebis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
PubChem CID139114855
Molecular FormulaC20H24N8O6S6
Molecular Weight664.86 g/mol
Exact Mass664.01
IUPAC Namebis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
SMILESC1=CSC(=C2SC=CS2)S1.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10N2O6S2.C6H4S4.2CH5N3/c15-21(16,17)11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)22(18,19)20;1-2-8-5(7-1)6-9-3-4-10-6;2*2-1(3)4/h1-8H,(H,15,16,17)(H,18,19,20);1-4H;2*(H5,2,3,4)/b14-13+;;;
InChIKeyJQYBSDMAODANCA-VPOCKCTCSA-N
XLogP-0.04
TPSA294.38 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.86
LogP ≤ 5-0.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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

bis(diaminomethylideneazanium);1,4-dibromobenzene;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 139120474
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)
CID 139114841
tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)
CID 139118130
bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
CID 142698795
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
tetrakis(diaminomethylideneazanium);25,26,27,28-tetrahydroxy-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 139147016
bis(diaminomethylidene(methyl)azanium);bis(4-[[4-(diethylamino)phenyl]diazenyl]benzenesulfonate);methanol
CID 139145603
4-[(2,4-dihydroxyphenyl)diazenyl]benzenesulfonate
CID 3343252
bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate
CID 139089092
hexasodium;5-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfonato-4-[[3-sulfonato-4-[(E)-2-[2-sulfonato-4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonate
CID 100952539
6-amino-4-hydroxy-3-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonate
CID 135831324

Frequently Asked Questions

What is the IUPAC name of bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
The IUPAC name of bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate (CID 139114855) is bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate.
What is the SMILES notation for bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
The canonical SMILES for bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate is C1=CSC(=C2SC=CS2)S1.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
The InChIKey is JQYBSDMAODANCA-VPOCKCTCSA-N. The full InChI is InChI=1S/C12H10N2O6S2.C6H4S4.2CH5N3/c15-21(16,17)11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)22(18,19)20;1-2-8-5(7-1)6-9-3-4-10-6;2*2-1(3)4/h1-8H,(H,15,16,17)(H,18,19,20);1-4H;2*(H5,2,3,4)/b14-13+;;;.
What are the key properties of bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate?
bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate has a molecular weight of 664.86 g/mol, XLogP of -0.04, 4 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diaminomethylideneazanium);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate is sourced from PubChem (CID 139114855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).