tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate

C10H26N8O12S2 — CID 139909262

IUPACtetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate
SMILESN#CC(CCC(=O)[O-])/N=N/C(C#N)CCC(=O)[O-].O=S(=O)([O-])OOS(=O)(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C10H12N4O4.4H3N.H2O8S2/c11-5-7(1-3-9(15)16)13-14-8(6-12)2-4-10(17)18;;;;;1-9(2,3)7-8-10(4,5)6/h7-8H,1-4H2,(H,15,16)(H,17,18);4*1H3;(H,1,2,3)(H,4,5,6)/b14-13+;;;;;
InChIKeyUQOMUFIHXSIJIA-ACQMDWLESA-N
MW514.50 g/mol
LogP-2.36
Rot. Bonds11

About tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate

tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate (PubChem CID 139909262) has the molecular formula C10H26N8O12S2 and a molecular weight of 514.50 g/mol. Its IUPAC name is tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate.

Molecular Properties

Compound Nametetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate
PubChem CID139909262
Molecular FormulaC10H26N8O12S2
Molecular Weight514.50 g/mol
Exact Mass514.11
IUPAC Nametetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate
SMILESN#CC(CCC(=O)[O-])/N=N/C(C#N)CCC(=O)[O-].O=S(=O)([O-])OOS(=O)(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
InChIInChI=1S/C10H12N4O4.4H3N.H2O8S2/c11-5-7(1-3-9(15)16)13-14-8(6-12)2-4-10(17)18;;;;;1-9(2,3)7-8-10(4,5)6/h7-8H,1-4H2,(H,15,16)(H,17,18);4*1H3;(H,1,2,3)(H,4,5,6)/b14-13+;;;;;
InChIKeyUQOMUFIHXSIJIA-ACQMDWLESA-N
XLogP-2.36
TPSA431.42 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 5-2.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-cyano-4-[(1-cyano-4-sulfobutyl)diazenyl]butane-1-sulfonic acid
CID 87362782
diazanium;sulfooxy sulfate;acetate
CID 140672983
azanium;lithium;butanedioate
CID 18352245
dipotassium;sulfonatooxy sulfate
CID 516926
dicalcium sulfonatooxy sulfate
CID 159780487
strontium sulfonatooxy sulfate
CID 21114005
lithium;potassium;sulfonatooxy sulfate
CID 175555490
bis(rubidium(1+));sulfonatooxy sulfate
CID 18406061
diazanium;sulfonatooxy sulfate;bis(sulfur dioxide)
CID 19430598
dipotassium;sulfonatooxy sulfate;sulfuric acid
CID 91756367
diazanium;2-aminopentanedioate
CID 22497325
disodium;azane;sulfonatooxy sulfate
CID 174725660

Frequently Asked Questions

What is the IUPAC name of tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate?
The IUPAC name of tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate (CID 139909262) is tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate.
What is the SMILES notation for tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate?
The canonical SMILES for tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate is N#CC(CCC(=O)[O-])/N=N/C(C#N)CCC(=O)[O-].O=S(=O)([O-])OOS(=O)(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+].
What is the InChIKey of tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate?
The InChIKey is UQOMUFIHXSIJIA-ACQMDWLESA-N. The full InChI is InChI=1S/C10H12N4O4.4H3N.H2O8S2/c11-5-7(1-3-9(15)16)13-14-8(6-12)2-4-10(17)18;;;;;1-9(2,3)7-8-10(4,5)6/h7-8H,1-4H2,(H,15,16)(H,17,18);4*1H3;(H,1,2,3)(H,4,5,6)/b14-13+;;;;;.
What are the key properties of tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate?
tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate has a molecular weight of 514.50 g/mol, XLogP of -2.36, 11 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetraazanium;4-[(3-carboxylato-1-cyanopropyl)diazenyl]-4-cyanobutanoate;sulfonatooxy sulfate is sourced from PubChem (CID 139909262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).