1-cyclohexyl-4,5-dimethyltetrazol-4-ium

C9H17N4+ — CID 88711982

IUPAC1-cyclohexyl-4,5-dimethyltetrazol-4-ium
SMILESCc1n(C2CCCCC2)nn[n+]1C
InChIInChI=1S/C9H17N4/c1-8-12(2)10-11-13(8)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3/q+1
InChIKeyXUONSMDRURKKDV-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.92
Rot. Bonds1

About 1-cyclohexyl-4,5-dimethyltetrazol-4-ium

1-cyclohexyl-4,5-dimethyltetrazol-4-ium (PubChem CID 88711982) has the molecular formula C9H17N4+ and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-cyclohexyl-4,5-dimethyltetrazol-4-ium.

Molecular Properties

Compound Name1-cyclohexyl-4,5-dimethyltetrazol-4-ium
PubChem CID88711982
Molecular FormulaC9H17N4+
Molecular Weight181.26 g/mol
Exact Mass181.14
IUPAC Name1-cyclohexyl-4,5-dimethyltetrazol-4-ium
SMILESCc1n(C2CCCCC2)nn[n+]1C
InChIInChI=1S/C9H17N4/c1-8-12(2)10-11-13(8)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3/q+1
InChIKeyXUONSMDRURKKDV-UHFFFAOYSA-N
XLogP0.92
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyclohexyl-4,5-dimethyltetrazol-4-ium?
The IUPAC name of 1-cyclohexyl-4,5-dimethyltetrazol-4-ium (CID 88711982) is 1-cyclohexyl-4,5-dimethyltetrazol-4-ium.
What is the SMILES notation for 1-cyclohexyl-4,5-dimethyltetrazol-4-ium?
The canonical SMILES for 1-cyclohexyl-4,5-dimethyltetrazol-4-ium is Cc1n(C2CCCCC2)nn[n+]1C.
What is the InChIKey of 1-cyclohexyl-4,5-dimethyltetrazol-4-ium?
The InChIKey is XUONSMDRURKKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N4/c1-8-12(2)10-11-13(8)9-6-4-3-5-7-9/h9H,3-7H2,1-2H3/q+1.
What are the key properties of 1-cyclohexyl-4,5-dimethyltetrazol-4-ium?
1-cyclohexyl-4,5-dimethyltetrazol-4-ium has a molecular weight of 181.26 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4,5-dimethyltetrazol-4-ium is sourced from PubChem (CID 88711982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).