cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide

C42H78INO2 — CID 25223004

IUPACcyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)C2CCCC2)cc1OCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C42H78NO2.HI/c1-5-7-9-11-13-15-17-19-21-23-25-29-35-44-41-34-33-39(38-43(3,4)40-31-27-28-32-40)37-42(41)45-36-30-26-24-22-20-18-16-14-12-10-8-6-2;/h33-34,37,40H,5-32,35-36,38H2,1-4H3;1H/q+1;/p-1
InChIKeyUXOPVNPWTUWUEA-UHFFFAOYSA-M
MW755.99 g/mol
LogP10.37
Rot. Bonds31

About cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide

cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide (PubChem CID 25223004) has the molecular formula C42H78INO2 and a molecular weight of 755.99 g/mol. Its IUPAC name is cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide.

Molecular Properties

Compound Namecyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide
PubChem CID25223004
Molecular FormulaC42H78INO2
Molecular Weight755.99 g/mol
Exact Mass755.51
IUPAC Namecyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide
SMILESCCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)C2CCCC2)cc1OCCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C42H78NO2.HI/c1-5-7-9-11-13-15-17-19-21-23-25-29-35-44-41-34-33-39(38-43(3,4)40-31-27-28-32-40)37-42(41)45-36-30-26-24-22-20-18-16-14-12-10-8-6-2;/h33-34,37,40H,5-32,35-36,38H2,1-4H3;1H/q+1;/p-1
InChIKeyUXOPVNPWTUWUEA-UHFFFAOYSA-M
XLogP10.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.99
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide?
The IUPAC name of cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide (CID 25223004) is cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide.
What is the SMILES notation for cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide?
The canonical SMILES for cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide is CCCCCCCCCCCCCCOc1ccc(C[N+](C)(C)C2CCCC2)cc1OCCCCCCCCCCCCCC.[I-].
What is the InChIKey of cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide?
The InChIKey is UXOPVNPWTUWUEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H78NO2.HI/c1-5-7-9-11-13-15-17-19-21-23-25-29-35-44-41-34-33-39(38-43(3,4)40-31-27-28-32-40)37-42(41)45-36-30-26-24-22-20-18-16-14-12-10-8-6-2;/h33-34,37,40H,5-32,35-36,38H2,1-4H3;1H/q+1;/p-1.
What are the key properties of cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide?
cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide has a molecular weight of 755.99 g/mol, XLogP of 10.37, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[[3,4-di(tetradecoxy)phenyl]methyl]-dimethylazanium iodide is sourced from PubChem (CID 25223004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).