bis(1-hexylpyrazole-4,5-diamine);sulfuric acid

C18H38N8O4S — CID 91936919

IUPACbis(1-hexylpyrazole-4,5-diamine);sulfuric acid
SMILESCCCCCCn1ncc(N)c1N.CCCCCCn1ncc(N)c1N.O=S(=O)(O)O
InChIInChI=1S/2C9H18N4.H2O4S/c2*1-2-3-4-5-6-13-9(11)8(10)7-12-13;1-5(2,3)4/h2*7H,2-6,10-11H2,1H3;(H2,1,2,3,4)
InChIKeyYXIPRERMSJCCGC-UHFFFAOYSA-N
MW462.62 g/mol
LogP2.60
Rot. Bonds10

About bis(1-hexylpyrazole-4,5-diamine);sulfuric acid

bis(1-hexylpyrazole-4,5-diamine);sulfuric acid (PubChem CID 91936919) has the molecular formula C18H38N8O4S and a molecular weight of 462.62 g/mol. Its IUPAC name is bis(1-hexylpyrazole-4,5-diamine);sulfuric acid.

Molecular Properties

Compound Namebis(1-hexylpyrazole-4,5-diamine);sulfuric acid
PubChem CID91936919
Molecular FormulaC18H38N8O4S
Molecular Weight462.62 g/mol
Exact Mass462.27
IUPAC Namebis(1-hexylpyrazole-4,5-diamine);sulfuric acid
SMILESCCCCCCn1ncc(N)c1N.CCCCCCn1ncc(N)c1N.O=S(=O)(O)O
InChIInChI=1S/2C9H18N4.H2O4S/c2*1-2-3-4-5-6-13-9(11)8(10)7-12-13;1-5(2,3)4/h2*7H,2-6,10-11H2,1H3;(H2,1,2,3,4)
InChIKeyYXIPRERMSJCCGC-UHFFFAOYSA-N
XLogP2.60
TPSA214.32 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.62
LogP ≤ 52.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrazole, 4,5-diamine-1-methyl-, sulfate (1:1)
CID 21904571
N-Isopropyl 4,5-diamino pyrazole sulfate
CID 18541936
1-Hexylpyrazole-4,5-diamine
CID 69718352
1-[3-(4,5-Diaminopyrazol-1-yl)cyclohexyl]pyrazole-4,5-diamine
CID 12011888
1-[2-Amino-3-(4,5-diaminopyrazol-1-yl)propyl]pyrazole-4,5-diamine
CID 12066362
1-[2-[2-(4,5-Diaminopyrazol-1-yl)ethylamino]ethyl]pyrazole-4,5-diamine
CID 12066363
1-[2-[2-(4,5-Diaminopyrazol-1-yl)ethyl-methylamino]ethyl]pyrazole-4,5-diamine
CID 12066367
Bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium
CID 12066368
1,2-Bis-(4,5-diaminopyrazol-1-yl)ethane
CID 13008372
1-[3-(4,5-Diaminopyrazol-1-yl)propyl]pyrazole-4,5-diamine
CID 13008381
1-[2-(4,5-Diaminopyrazol-1-yl)ethyl]pyrazole-4,5-diamine;sulfuric acid
CID 17841691
1-[5-(4,5-Diaminopyrazol-1-yl)-3-methylpentyl]pyrazole-3,4-diamine
CID 20826260

Frequently Asked Questions

What is the IUPAC name of bis(1-hexylpyrazole-4,5-diamine);sulfuric acid?
The IUPAC name of bis(1-hexylpyrazole-4,5-diamine);sulfuric acid (CID 91936919) is bis(1-hexylpyrazole-4,5-diamine);sulfuric acid.
What is the SMILES notation for bis(1-hexylpyrazole-4,5-diamine);sulfuric acid?
The canonical SMILES for bis(1-hexylpyrazole-4,5-diamine);sulfuric acid is CCCCCCn1ncc(N)c1N.CCCCCCn1ncc(N)c1N.O=S(=O)(O)O.
What is the InChIKey of bis(1-hexylpyrazole-4,5-diamine);sulfuric acid?
The InChIKey is YXIPRERMSJCCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18N4.H2O4S/c2*1-2-3-4-5-6-13-9(11)8(10)7-12-13;1-5(2,3)4/h2*7H,2-6,10-11H2,1H3;(H2,1,2,3,4).
What are the key properties of bis(1-hexylpyrazole-4,5-diamine);sulfuric acid?
bis(1-hexylpyrazole-4,5-diamine);sulfuric acid has a molecular weight of 462.62 g/mol, XLogP of 2.60, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-hexylpyrazole-4,5-diamine);sulfuric acid is sourced from PubChem (CID 91936919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).