bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium

C12H24N9+ — CID 12066368

IUPACbis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCn1ncc(N)c1N)CCn1ncc(N)c1N
InChIInChI=1S/C12H24N9/c1-21(2,5-3-19-11(15)9(13)7-17-19)6-4-20-12(16)10(14)8-18-20/h7-8H,3-6,13-16H2,1-2H3/q+1
InChIKeyOGHQDPMVVOFDFF-UHFFFAOYSA-N
MW294.39 g/mol
LogP-0.81
Rot. Bonds6

About bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium

bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium (PubChem CID 12066368) has the molecular formula C12H24N9+ and a molecular weight of 294.39 g/mol. Its IUPAC name is bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium.

Molecular Properties

Compound Namebis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium
PubChem CID12066368
Molecular FormulaC12H24N9+
Molecular Weight294.39 g/mol
Exact Mass294.21
IUPAC Namebis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium
SMILESC[N+](C)(CCn1ncc(N)c1N)CCn1ncc(N)c1N
InChIInChI=1S/C12H24N9/c1-21(2,5-3-19-11(15)9(13)7-17-19)6-4-20-12(16)10(14)8-18-20/h7-8H,3-6,13-16H2,1-2H3/q+1
InChIKeyOGHQDPMVVOFDFF-UHFFFAOYSA-N
XLogP-0.81
TPSA139.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 5-0.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium?
The IUPAC name of bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium (CID 12066368) is bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium.
What is the SMILES notation for bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium?
The canonical SMILES for bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium is C[N+](C)(CCn1ncc(N)c1N)CCn1ncc(N)c1N.
What is the InChIKey of bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium?
The InChIKey is OGHQDPMVVOFDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N9/c1-21(2,5-3-19-11(15)9(13)7-17-19)6-4-20-12(16)10(14)8-18-20/h7-8H,3-6,13-16H2,1-2H3/q+1.
What are the key properties of bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium?
bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium has a molecular weight of 294.39 g/mol, XLogP of -0.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4,5-diaminopyrazol-1-yl)ethyl]-dimethylazanium is sourced from PubChem (CID 12066368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).