anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene

C32H30N6O6S2 — CID 139120228

IUPACanthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc2cc3cc(S(=O)(=O)[O-])ccc3cc2c1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C14H10O6S2.2CH5N3/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;15-21(16,17)13-3-1-9-5-12-8-14(22(18,19)20)4-2-10(12)6-11(9)7-13;2*2-1(3)4/h1-10H;1-8H,(H,15,16,17)(H,18,19,20);2*(H5,2,3,4)
InChIKeyDYFWCQUOOOAZEQ-UHFFFAOYSA-N
MW658.76 g/mol
LogP0.42
Rot. Bonds2

About anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene

anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene (PubChem CID 139120228) has the molecular formula C32H30N6O6S2 and a molecular weight of 658.76 g/mol. Its IUPAC name is anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene.

Molecular Properties

Compound Nameanthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene
PubChem CID139120228
Molecular FormulaC32H30N6O6S2
Molecular Weight658.76 g/mol
Exact Mass658.17
IUPAC Nameanthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc2cc3cc(S(=O)(=O)[O-])ccc3cc2c1.c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C16H10.C14H10O6S2.2CH5N3/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;15-21(16,17)13-3-1-9-5-12-8-14(22(18,19)20)4-2-10(12)6-11(9)7-13;2*2-1(3)4/h1-10H;1-8H,(H,15,16,17)(H,18,19,20);2*(H5,2,3,4)
InChIKeyDYFWCQUOOOAZEQ-UHFFFAOYSA-N
XLogP0.42
TPSA269.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 50.42
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene?
The IUPAC name of anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene (CID 139120228) is anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene.
What is the SMILES notation for anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene?
The canonical SMILES for anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene is NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc2cc3cc(S(=O)(=O)[O-])ccc3cc2c1.c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene?
The InChIKey is DYFWCQUOOOAZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C14H10O6S2.2CH5N3/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;15-21(16,17)13-3-1-9-5-12-8-14(22(18,19)20)4-2-10(12)6-11(9)7-13;2*2-1(3)4/h1-10H;1-8H,(H,15,16,17)(H,18,19,20);2*(H5,2,3,4).
What are the key properties of anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene?
anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene has a molecular weight of 658.76 g/mol, XLogP of 0.42, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene is sourced from PubChem (CID 139120228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).