bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)

C44H44N8O6S8 — CID 139114841

IUPACbis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)
SMILESC(=C/c1cccs1)\c1cccs1.C(=C/c1cccs1)\c1cccs1.C(=C/c1cccs1)\c1cccs1.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10N2O6S2.3C10H8S2.2CH5N3/c15-21(16,17)11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)22(18,19)20;3*1-3-9(11-7-1)5-6-10-4-2-8-12-10;2*2-1(3)4/h1-8H,(H,15,16,17)(H,18,19,20);3*1-8H;2*(H5,2,3,4)/b14-13+;3*6-5+;;
InChIKeyYDAOWLWPPLADTF-ABFLCHBISA-N
MW1037.42 g/mol
LogP7.89
Rot. Bonds10

About bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)

bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene) (PubChem CID 139114841) has the molecular formula C44H44N8O6S8 and a molecular weight of 1037.42 g/mol. Its IUPAC name is bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene).

Molecular Properties

Compound Namebis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)
PubChem CID139114841
Molecular FormulaC44H44N8O6S8
Molecular Weight1037.42 g/mol
Exact Mass1036.11
IUPAC Namebis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)
SMILESC(=C/c1cccs1)\c1cccs1.C(=C/c1cccs1)\c1cccs1.C(=C/c1cccs1)\c1cccs1.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10N2O6S2.3C10H8S2.2CH5N3/c15-21(16,17)11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)22(18,19)20;3*1-3-9(11-7-1)5-6-10-4-2-8-12-10;2*2-1(3)4/h1-8H,(H,15,16,17)(H,18,19,20);3*1-8H;2*(H5,2,3,4)/b14-13+;3*6-5+;;
InChIKeyYDAOWLWPPLADTF-ABFLCHBISA-N
XLogP7.89
TPSA294.38 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.42
LogP ≤ 57.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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);2-(1,3-dithiol-2-ylidene)-1,3-dithiole;4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 139114855
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
4-(thiophen-2-ylmethylideneamino)benzenesulfonamide
CID 710286
2-[2-(2-thiophen-2-ylethenylsulfonyl)ethenyl]thiophene
CID 141485128
(E)-2-thiophen-2-ylethenol
CID 89297537
potassium;hydride;2-thiophen-2-ylethenesulfonamide
CID 173184499
1-[[carbamimidoyl-[4-(thiophen-2-ylmethylideneamino)phenyl]sulfonylamino]-dimethylsilyl]-1-[4-(thiophen-2-ylmethylideneamino)phenyl]sulfonylguanidine
CID 10628255
CID 59090948
CID 59090948
bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
CID 142698795
5-thiophen-2-ylpenta-2,4-dien-1-ol
CID 54372046
N-[(E)-thiophen-2-ylmethylideneamino]carbamate
CID 23220005

Frequently Asked Questions

What is the IUPAC name of bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)?
The IUPAC name of bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene) (CID 139114841) is bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene).
What is the SMILES notation for bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)?
The canonical SMILES for bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene) is C(=C/c1cccs1)\c1cccs1.C(=C/c1cccs1)\c1cccs1.C(=C/c1cccs1)\c1cccs1.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);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)?
The InChIKey is YDAOWLWPPLADTF-ABFLCHBISA-N. The full InChI is InChI=1S/C12H10N2O6S2.3C10H8S2.2CH5N3/c15-21(16,17)11-5-1-9(2-6-11)13-14-10-3-7-12(8-4-10)22(18,19)20;3*1-3-9(11-7-1)5-6-10-4-2-8-12-10;2*2-1(3)4/h1-8H,(H,15,16,17)(H,18,19,20);3*1-8H;2*(H5,2,3,4)/b14-13+;3*6-5+;;.
What are the key properties of bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene)?
bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene) has a molecular weight of 1037.42 g/mol, XLogP of 7.89, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diaminomethylideneazanium);4-[(4-sulfonatophenyl)diazenyl]benzenesulfonate;tris(2-[(E)-2-thiophen-2-ylethenyl]thiophene) is sourced from PubChem (CID 139114841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).