tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium

C42H90N2+2 — CID 11273594

IUPACtripentyl-[12-(tripentylazaniumyl)dodecyl]azanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCCCCCCCCC[N+](CCCCC)(CCCCC)CCCCC
InChIInChI=1S/C42H90N2/c1-7-13-27-35-43(36-28-14-8-2,37-29-15-9-3)41-33-25-23-21-19-20-22-24-26-34-42-44(38-30-16-10-4,39-31-17-11-5)40-32-18-12-6/h7-42H2,1-6H3/q+2
InChIKeyKXVZJEBYWATSOD-UHFFFAOYSA-N
MW623.20 g/mol
LogP13.66
Rot. Bonds37

About tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium

tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium (PubChem CID 11273594) has the molecular formula C42H90N2+2 and a molecular weight of 623.20 g/mol. Its IUPAC name is tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium.

Molecular Properties

Compound Nametripentyl-[12-(tripentylazaniumyl)dodecyl]azanium
PubChem CID11273594
Molecular FormulaC42H90N2+2
Molecular Weight623.20 g/mol
Exact Mass622.71
IUPAC Nametripentyl-[12-(tripentylazaniumyl)dodecyl]azanium
SMILESCCCCC[N+](CCCCC)(CCCCC)CCCCCCCCCCCC[N+](CCCCC)(CCCCC)CCCCC
InChIInChI=1S/C42H90N2/c1-7-13-27-35-43(36-28-14-8-2,37-29-15-9-3)41-33-25-23-21-19-20-22-24-26-34-42-44(38-30-16-10-4,39-31-17-11-5)40-32-18-12-6/h7-42H2,1-6H3/q+2
InChIKeyKXVZJEBYWATSOD-UHFFFAOYSA-N
XLogP13.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.20
LogP ≤ 513.66
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 tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium?
The IUPAC name of tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium (CID 11273594) is tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium.
What is the SMILES notation for tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium?
The canonical SMILES for tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium is CCCCC[N+](CCCCC)(CCCCC)CCCCCCCCCCCC[N+](CCCCC)(CCCCC)CCCCC.
What is the InChIKey of tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium?
The InChIKey is KXVZJEBYWATSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H90N2/c1-7-13-27-35-43(36-28-14-8-2,37-29-15-9-3)41-33-25-23-21-19-20-22-24-26-34-42-44(38-30-16-10-4,39-31-17-11-5)40-32-18-12-6/h7-42H2,1-6H3/q+2.
What are the key properties of tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium?
tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium has a molecular weight of 623.20 g/mol, XLogP of 13.66, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tripentyl-[12-(tripentylazaniumyl)dodecyl]azanium is sourced from PubChem (CID 11273594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).