bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate

C12H18N6O6S2 — CID 142698795

IUPACbis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C10H8O6S2.2CH5N3/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;2*2-1(3)4/h1-6H,(H,11,12,13)(H,14,15,16);2*(H5,2,3,4)
InChIKeyYEUWSYLEJUKTGC-UHFFFAOYSA-N
MW406.45 g/mol
LogP-5.31
Rot. Bonds2

About bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate

bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate (PubChem CID 142698795) has the molecular formula C12H18N6O6S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate.

Molecular Properties

Compound Namebis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
PubChem CID142698795
Molecular FormulaC12H18N6O6S2
Molecular Weight406.45 g/mol
Exact Mass406.07
IUPAC Namebis(diaminomethylideneazanium);naphthalene-2,6-disulfonate
SMILESNC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1
InChIInChI=1S/C10H8O6S2.2CH5N3/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;2*2-1(3)4/h1-6H,(H,11,12,13)(H,14,15,16);2*(H5,2,3,4)
InChIKeyYEUWSYLEJUKTGC-UHFFFAOYSA-N
XLogP-5.31
TPSA269.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 5-5.31
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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Related Compounds

anthracene-2,6-disulfonate;bis(diaminomethylideneazanium);pyrene
CID 139120228
bis(diaminomethylideneazanium);bis(1-methylnaphthalene);naphthalene-2,6-disulfonate
CID 139120224
hexakis(ethane-1,2-diamine);bis(naphthalene-2,6-disulfonate);bis(nickel(2+));dihydrate
CID 139066976
potassium 6-hydroxynaphthalene-2-sulfonate
CID 23677963
6,7-diiodonaphthalene-2-sulfonate
CID 177131444
tris(diaminomethylideneazanium);tris(4-fluorobenzenesulfonate)
CID 139118130
potassium 6,7-dimethylnaphthalene-2-sulfonate
CID 101323807
sodium 7-hydroxynaphthalene-2-sulfonate
CID 23667647
sodium;6-amino-7-sulfonaphthalene-2-sulfonate;trihydrate
CID 45047073
6,7-dimethoxynaphthalene-2-sulfonate
CID 18415261
sodium;2-cyanoguanidine;formaldehyde;naphthalene-2-sulfonate
CID 23674220
disodium;6-oxido-7-sulfonaphthalene-2-sulfonate
CID 101310177

Frequently Asked Questions

What is the IUPAC name of bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate?
The IUPAC name of bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate (CID 142698795) is bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate.
What is the SMILES notation for bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate?
The canonical SMILES for bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate is NC(N)=[NH2+].NC(N)=[NH2+].O=S(=O)([O-])c1ccc2cc(S(=O)(=O)[O-])ccc2c1.
What is the InChIKey of bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate?
The InChIKey is YEUWSYLEJUKTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O6S2.2CH5N3/c11-17(12,13)9-3-1-7-5-10(18(14,15)16)4-2-8(7)6-9;2*2-1(3)4/h1-6H,(H,11,12,13)(H,14,15,16);2*(H5,2,3,4).
What are the key properties of bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate?
bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate has a molecular weight of 406.45 g/mol, XLogP of -5.31, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(diaminomethylideneazanium);naphthalene-2,6-disulfonate is sourced from PubChem (CID 142698795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).