benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium)

C26H34N6O6S2 — CID 139120218

IUPACbenzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium)
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C6H6O6S2.3C6H6.2CH5N3/c7-13(8,9)5-1-2-6(4-3-5)14(10,11)12;3*1-2-4-6-5-3-1;2*2-1(3)4/h1-4H,(H,7,8,9)(H,10,11,12);3*1-6H;2*(H5,2,3,4)
InChIKeyZOAHCWWDTROHHR-UHFFFAOYSA-N
MW590.73 g/mol
LogP-1.41
Rot. Bonds2

About benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium)

benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium) (PubChem CID 139120218) has the molecular formula C26H34N6O6S2 and a molecular weight of 590.73 g/mol. Its IUPAC name is benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium).

Molecular Properties

Compound Namebenzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium)
PubChem CID139120218
Molecular FormulaC26H34N6O6S2
Molecular Weight590.73 g/mol
Exact Mass590.20
IUPAC Namebenzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium)
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C6H6O6S2.3C6H6.2CH5N3/c7-13(8,9)5-1-2-6(4-3-5)14(10,11)12;3*1-2-4-6-5-3-1;2*2-1(3)4/h1-4H,(H,7,8,9)(H,10,11,12);3*1-6H;2*(H5,2,3,4)
InChIKeyZOAHCWWDTROHHR-UHFFFAOYSA-N
XLogP-1.41
TPSA269.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.73
LogP ≤ 5-1.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium)?
The IUPAC name of benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium) (CID 139120218) is benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium).
What is the SMILES notation for benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium)?
The canonical SMILES for benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium) is NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])cc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium)?
The InChIKey is ZOAHCWWDTROHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O6S2.3C6H6.2CH5N3/c7-13(8,9)5-1-2-6(4-3-5)14(10,11)12;3*1-2-4-6-5-3-1;2*2-1(3)4/h1-4H,(H,7,8,9)(H,10,11,12);3*1-6H;2*(H5,2,3,4).
What are the key properties of benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium)?
benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium) has a molecular weight of 590.73 g/mol, XLogP of -1.41, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzene-1,4-disulfonate;bis(diaminomethylideneazanium) is sourced from PubChem (CID 139120218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).