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

C13H29N6+ — CID 102396066

IUPAC1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine
SMILESCC(C)(C)Nc1n[n+](C(C)(C)C)nn1NC(C)(C)C
InChIInChI=1S/C13H29N6/c1-11(2,3)14-10-15-19(13(7,8)9)17-18(10)16-12(4,5)6/h1-9H3,(H2,14,15,16,17)/q+1
InChIKeyLNYMJCPDOZDXKP-UHFFFAOYSA-N
MW269.42 g/mol
LogP1.87
Rot. Bonds2

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

1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine (PubChem CID 102396066) has the molecular formula C13H29N6+ and a molecular weight of 269.42 g/mol. Its IUPAC name is 1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine.

Molecular Properties

Compound Name1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine
PubChem CID102396066
Molecular FormulaC13H29N6+
Molecular Weight269.42 g/mol
Exact Mass269.24
IUPAC Name1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine
SMILESCC(C)(C)Nc1n[n+](C(C)(C)C)nn1NC(C)(C)C
InChIInChI=1S/C13H29N6/c1-11(2,3)14-10-15-19(13(7,8)9)17-18(10)16-12(4,5)6/h1-9H3,(H2,14,15,16,17)/q+1
InChIKeyLNYMJCPDOZDXKP-UHFFFAOYSA-N
XLogP1.87
TPSA58.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.42
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of 1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine?
The IUPAC name of 1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine (CID 102396066) is 1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine.
What is the SMILES notation for 1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine?
The canonical SMILES for 1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine is CC(C)(C)Nc1n[n+](C(C)(C)C)nn1NC(C)(C)C.
What is the InChIKey of 1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine?
The InChIKey is LNYMJCPDOZDXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N6/c1-11(2,3)14-10-15-19(13(7,8)9)17-18(10)16-12(4,5)6/h1-9H3,(H2,14,15,16,17)/q+1.
What are the key properties of 1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine?
1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine has a molecular weight of 269.42 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,5-N,3-tritert-butyltetrazol-3-ium-1,5-diamine is sourced from PubChem (CID 102396066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).