3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide

C20H44BrN4+3 — CID 54600811

IUPAC3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide
SMILESCC[N+]1(CC)CC[N+]2(CC1)CC[N+]1(CC[N+](CC)(CC)CC1)CC2.[Br-]
InChIInChI=1S/C20H44N4.BrH/c1-5-21(6-2)9-13-23(14-10-21)17-19-24(20-18-23)15-11-22(7-3,8-4)12-16-24;/h5-20H2,1-4H3;1H/q+4;/p-1
InChIKeyZBURHLNXHHQEPL-UHFFFAOYSA-M
MW420.50 g/mol
LogP-1.62
Rot. Bonds4

About 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide

3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide (PubChem CID 54600811) has the molecular formula C20H44BrN4+3 and a molecular weight of 420.50 g/mol. Its IUPAC name is 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide.

Molecular Properties

Compound Name3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide
PubChem CID54600811
Molecular FormulaC20H44BrN4+3
Molecular Weight420.50 g/mol
Exact Mass419.27
IUPAC Name3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide
SMILESCC[N+]1(CC)CC[N+]2(CC1)CC[N+]1(CC[N+](CC)(CC)CC1)CC2.[Br-]
InChIInChI=1S/C20H44N4.BrH/c1-5-21(6-2)9-13-23(14-10-21)17-19-24(20-18-23)15-11-22(7-3,8-4)12-16-24;/h5-20H2,1-4H3;1H/q+4;/p-1
InChIKeyZBURHLNXHHQEPL-UHFFFAOYSA-M
XLogP-1.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 5-1.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide?
The IUPAC name of 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide (CID 54600811) is 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide.
What is the SMILES notation for 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide?
The canonical SMILES for 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide is CC[N+]1(CC)CC[N+]2(CC1)CC[N+]1(CC[N+](CC)(CC)CC1)CC2.[Br-].
What is the InChIKey of 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide?
The InChIKey is ZBURHLNXHHQEPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H44N4.BrH/c1-5-21(6-2)9-13-23(14-10-21)17-19-24(20-18-23)15-11-22(7-3,8-4)12-16-24;/h5-20H2,1-4H3;1H/q+4;/p-1.
What are the key properties of 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide?
3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide has a molecular weight of 420.50 g/mol, XLogP of -1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,12,12-tetraethyl-3,6,9,12-tetrazoniadispiro[5.2.59.26]hexadecane bromide is sourced from PubChem (CID 54600811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).