1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine

C9H21N6+ — CID 102396065

IUPAC1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine
SMILESCC(C)(C)Nn1n[n+](C(C)(C)C)nc1N
InChIInChI=1S/C9H21N6/c1-8(2,3)12-14-7(10)11-15(13-14)9(4,5)6/h1-6H3,(H3,10,11,12,13)/q+1
InChIKeyMUFWMMUWAFPHQR-UHFFFAOYSA-N
MW213.31 g/mol
LogP0.24
Rot. Bonds1

About 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine

1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine (PubChem CID 102396065) has the molecular formula C9H21N6+ and a molecular weight of 213.31 g/mol. Its IUPAC name is 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine.

Molecular Properties

Compound Name1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine
PubChem CID102396065
Molecular FormulaC9H21N6+
Molecular Weight213.31 g/mol
Exact Mass213.18
IUPAC Name1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine
SMILESCC(C)(C)Nn1n[n+](C(C)(C)C)nc1N
InChIInChI=1S/C9H21N6/c1-8(2,3)12-14-7(10)11-15(13-14)9(4,5)6/h1-6H3,(H3,10,11,12,13)/q+1
InChIKeyMUFWMMUWAFPHQR-UHFFFAOYSA-N
XLogP0.24
TPSA72.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-tert-butyl-2H-tetrazole
CID 323222
5-Amino-1-(t-butylamino)tetrazole
CID 129747638
1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine
CID 102396066
2-tert-butyl-5-hydrazinyl-2H-1,2,3,4-tetrazole
CID 165717846

Frequently Asked Questions

What is the IUPAC name of 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine?
The IUPAC name of 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine (CID 102396065) is 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine.
What is the SMILES notation for 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine?
The canonical SMILES for 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine is CC(C)(C)Nn1n[n+](C(C)(C)C)nc1N.
What is the InChIKey of 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine?
The InChIKey is MUFWMMUWAFPHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N6/c1-8(2,3)12-14-7(10)11-15(13-14)9(4,5)6/h1-6H3,(H3,10,11,12,13)/q+1.
What are the key properties of 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine?
1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine has a molecular weight of 213.31 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-ditert-butyltetrazol-3-ium-1,5-diamine is sourced from PubChem (CID 102396065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).