bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate

C26H32N6O6S2 — CID 139089092

IUPACbis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate
SMILESCc1cccc2c(C)cccc12.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10O6S2.C12H12.2CH5N3/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;1-9-5-3-8-12-10(2)6-4-7-11(9)12;2*2-1(3)4/h1-8H,(H,13,14,15)(H,16,17,18);3-8H,1-2H3;2*(H5,2,3,4)
InChIKeyDZNYHXDZSJQYOH-UHFFFAOYSA-N
MW588.71 g/mol
LogP-1.34
Rot. Bonds3

About bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate

bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate (PubChem CID 139089092) has the molecular formula C26H32N6O6S2 and a molecular weight of 588.71 g/mol. Its IUPAC name is bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate.

Molecular Properties

Compound Namebis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate
PubChem CID139089092
Molecular FormulaC26H32N6O6S2
Molecular Weight588.71 g/mol
Exact Mass588.18
IUPAC Namebis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate
SMILESCc1cccc2c(C)cccc12.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C12H10O6S2.C12H12.2CH5N3/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;1-9-5-3-8-12-10(2)6-4-7-11(9)12;2*2-1(3)4/h1-8H,(H,13,14,15)(H,16,17,18);3-8H,1-2H3;2*(H5,2,3,4)
InChIKeyDZNYHXDZSJQYOH-UHFFFAOYSA-N
XLogP-1.34
TPSA269.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 5-1.34
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 bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate?
The IUPAC name of bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate (CID 139089092) is bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate.
What is the SMILES notation for bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate?
The canonical SMILES for bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate is Cc1cccc2c(C)cccc12.NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate?
The InChIKey is DZNYHXDZSJQYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6S2.C12H12.2CH5N3/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18;1-9-5-3-8-12-10(2)6-4-7-11(9)12;2*2-1(3)4/h1-8H,(H,13,14,15)(H,16,17,18);3-8H,1-2H3;2*(H5,2,3,4).
What are the key properties of bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate?
bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate has a molecular weight of 588.71 g/mol, XLogP of -1.34, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diaminomethylideneazanium);1,5-dimethylnaphthalene;4-(4-sulfonatophenyl)benzenesulfonate is sourced from PubChem (CID 139089092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).