triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium

C13H26N5O+ — CID 167598954

IUPACtriethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium
SMILESCC[N+](CC)(CC)CCC(=O)CCCc1nn[nH]n1
InChIInChI=1S/C13H26N5O/c1-4-18(5-2,6-3)11-10-12(19)8-7-9-13-14-16-17-15-13/h4-11H2,1-3H3,(H,14,15,16,17)/q+1
InChIKeyJLRPNLVGDJZSIA-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.36
Rot. Bonds10

About triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium

triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium (PubChem CID 167598954) has the molecular formula C13H26N5O+ and a molecular weight of 268.38 g/mol. Its IUPAC name is triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium.

Molecular Properties

Compound Nametriethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium
PubChem CID167598954
Molecular FormulaC13H26N5O+
Molecular Weight268.38 g/mol
Exact Mass268.21
IUPAC Nametriethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium
SMILESCC[N+](CC)(CC)CCC(=O)CCCc1nn[nH]n1
InChIInChI=1S/C13H26N5O/c1-4-18(5-2,6-3)11-10-12(19)8-7-9-13-14-16-17-15-13/h4-11H2,1-3H3,(H,14,15,16,17)/q+1
InChIKeyJLRPNLVGDJZSIA-UHFFFAOYSA-N
XLogP1.36
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium?
The IUPAC name of triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium (CID 167598954) is triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium.
What is the SMILES notation for triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium?
The canonical SMILES for triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium is CC[N+](CC)(CC)CCC(=O)CCCc1nn[nH]n1.
What is the InChIKey of triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium?
The InChIKey is JLRPNLVGDJZSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N5O/c1-4-18(5-2,6-3)11-10-12(19)8-7-9-13-14-16-17-15-13/h4-11H2,1-3H3,(H,14,15,16,17)/q+1.
What are the key properties of triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium?
triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium has a molecular weight of 268.38 g/mol, XLogP of 1.36, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl-[3-oxo-6-(2H-tetrazol-5-yl)hexyl]azanium is sourced from PubChem (CID 167598954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).