tris-decyl(dodecan-3-yl)azanium

C42H88N+ — CID 157450387

IUPACtris-decyl(dodecan-3-yl)azanium
SMILESCCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)C(CC)CCCCCCCCC
InChIInChI=1S/C42H88N/c1-6-11-15-19-23-27-31-35-39-43(40-36-32-28-24-20-16-12-7-2,41-37-33-29-25-21-17-13-8-3)42(10-5)38-34-30-26-22-18-14-9-4/h42H,6-41H2,1-5H3/q+1
InChIKeyBSSPSOJBPQLQCH-UHFFFAOYSA-N
MW607.17 g/mol
LogP15.14
Rot. Bonds37

About tris-decyl(dodecan-3-yl)azanium

tris-decyl(dodecan-3-yl)azanium (PubChem CID 157450387) has the molecular formula C42H88N+ and a molecular weight of 607.17 g/mol. Its IUPAC name is tris-decyl(dodecan-3-yl)azanium.

Molecular Properties

Compound Nametris-decyl(dodecan-3-yl)azanium
PubChem CID157450387
Molecular FormulaC42H88N+
Molecular Weight607.17 g/mol
Exact Mass606.69
IUPAC Nametris-decyl(dodecan-3-yl)azanium
SMILESCCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)C(CC)CCCCCCCCC
InChIInChI=1S/C42H88N/c1-6-11-15-19-23-27-31-35-39-43(40-36-32-28-24-20-16-12-7-2,41-37-33-29-25-21-17-13-8-3)42(10-5)38-34-30-26-22-18-14-9-4/h42H,6-41H2,1-5H3/q+1
InChIKeyBSSPSOJBPQLQCH-UHFFFAOYSA-N
XLogP15.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds37
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.17
LogP ≤ 515.14
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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Related Compounds

dibutyl-octadecyl-tetradecan-5-ylazanium
CID 87948519
tributyl(heptan-3-yl)azanium hydroxide
CID 87346381
dimethyl-octadecyl-octan-3-ylazanium
CID 22995160
tridodecyl-[1-(tridodecylazaniumyl)octan-4-yl]azanium diiodide
CID 22461608
dibutyl-dodecyl-pentadec-1-en-4-ylazanium bromide
CID 174457034
heptatriacontan-19-yl-methyl-dioctadecylazanium
CID 174891998
docosan-3-yl(trimethyl)azanium chloride
CID 87279743
dimethyl-di(octan-3-yl)azanium
CID 155126039
[1,12-dichloro-12-(trioctylazaniumyl)dodecyl]-trioctylazanium
CID 87306483
dimethyl-nonacosan-13-yl-octadecylazanium chloride
CID 176902314
N,N-dimethyltetradecan-3-amine oxide
CID 88695896
hydroxy-dimethyl-tetradecan-3-ylazanium
CID 87744782

Frequently Asked Questions

What is the IUPAC name of tris-decyl(dodecan-3-yl)azanium?
The IUPAC name of tris-decyl(dodecan-3-yl)azanium (CID 157450387) is tris-decyl(dodecan-3-yl)azanium.
What is the SMILES notation for tris-decyl(dodecan-3-yl)azanium?
The canonical SMILES for tris-decyl(dodecan-3-yl)azanium is CCCCCCCCCC[N+](CCCCCCCCCC)(CCCCCCCCCC)C(CC)CCCCCCCCC.
What is the InChIKey of tris-decyl(dodecan-3-yl)azanium?
The InChIKey is BSSPSOJBPQLQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H88N/c1-6-11-15-19-23-27-31-35-39-43(40-36-32-28-24-20-16-12-7-2,41-37-33-29-25-21-17-13-8-3)42(10-5)38-34-30-26-22-18-14-9-4/h42H,6-41H2,1-5H3/q+1.
What are the key properties of tris-decyl(dodecan-3-yl)azanium?
tris-decyl(dodecan-3-yl)azanium has a molecular weight of 607.17 g/mol, XLogP of 15.14, 37 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris-decyl(dodecan-3-yl)azanium is sourced from PubChem (CID 157450387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).