tributyl-[12-(tributylazaniumyl)dodecyl]azanium

C36H78N2+2 — CID 11366018

IUPACtributyl-[12-(tributylazaniumyl)dodecyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C36H78N2/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6/h7-36H2,1-6H3/q+2
InChIKeyDTNROIYXODXSCC-UHFFFAOYSA-N
MW539.03 g/mol
LogP11.32
Rot. Bonds31

About tributyl-[12-(tributylazaniumyl)dodecyl]azanium

tributyl-[12-(tributylazaniumyl)dodecyl]azanium (PubChem CID 11366018) has the molecular formula C36H78N2+2 and a molecular weight of 539.03 g/mol. Its IUPAC name is tributyl-[12-(tributylazaniumyl)dodecyl]azanium.

Molecular Properties

Compound Nametributyl-[12-(tributylazaniumyl)dodecyl]azanium
PubChem CID11366018
Molecular FormulaC36H78N2+2
Molecular Weight539.03 g/mol
Exact Mass538.62
IUPAC Nametributyl-[12-(tributylazaniumyl)dodecyl]azanium
SMILESCCCC[N+](CCCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C36H78N2/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6/h7-36H2,1-6H3/q+2
InChIKeyDTNROIYXODXSCC-UHFFFAOYSA-N
XLogP11.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tributyl-[12-(tributylazaniumyl)dodecyl]azanium?
The IUPAC name of tributyl-[12-(tributylazaniumyl)dodecyl]azanium (CID 11366018) is tributyl-[12-(tributylazaniumyl)dodecyl]azanium.
What is the SMILES notation for tributyl-[12-(tributylazaniumyl)dodecyl]azanium?
The canonical SMILES for tributyl-[12-(tributylazaniumyl)dodecyl]azanium is CCCC[N+](CCCC)(CCCC)CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of tributyl-[12-(tributylazaniumyl)dodecyl]azanium?
The InChIKey is DTNROIYXODXSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H78N2/c1-7-13-29-37(30-14-8-2,31-15-9-3)35-27-25-23-21-19-20-22-24-26-28-36-38(32-16-10-4,33-17-11-5)34-18-12-6/h7-36H2,1-6H3/q+2.
What are the key properties of tributyl-[12-(tributylazaniumyl)dodecyl]azanium?
tributyl-[12-(tributylazaniumyl)dodecyl]azanium has a molecular weight of 539.03 g/mol, XLogP of 11.32, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tributyl-[12-(tributylazaniumyl)dodecyl]azanium is sourced from PubChem (CID 11366018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).