diheptyl-di(tetradecyl)azanium iodide

C42H88IN — CID 87778887

IUPACdiheptyl-di(tetradecyl)azanium iodide
SMILESCCCCCCCCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C42H88N.HI/c1-5-9-13-17-19-21-23-25-27-29-33-37-41-43(39-35-31-15-11-7-3,40-36-32-16-12-8-4)42-38-34-30-28-26-24-22-20-18-14-10-6-2;/h5-42H2,1-4H3;1H/q+1;/p-1
InChIKeyDRHIVYGQUHPIGO-UHFFFAOYSA-M
MW734.08 g/mol
LogP12.15
Rot. Bonds38

About diheptyl-di(tetradecyl)azanium iodide

diheptyl-di(tetradecyl)azanium iodide (PubChem CID 87778887) has the molecular formula C42H88IN and a molecular weight of 734.08 g/mol. Its IUPAC name is diheptyl-di(tetradecyl)azanium iodide.

Molecular Properties

Compound Namediheptyl-di(tetradecyl)azanium iodide
PubChem CID87778887
Molecular FormulaC42H88IN
Molecular Weight734.08 g/mol
Exact Mass733.60
IUPAC Namediheptyl-di(tetradecyl)azanium iodide
SMILESCCCCCCCCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCCCCCCCCC.[I-]
InChIInChI=1S/C42H88N.HI/c1-5-9-13-17-19-21-23-25-27-29-33-37-41-43(39-35-31-15-11-7-3,40-36-32-16-12-8-4)42-38-34-30-28-26-24-22-20-18-14-10-6-2;/h5-42H2,1-4H3;1H/q+1;/p-1
InChIKeyDRHIVYGQUHPIGO-UHFFFAOYSA-M
XLogP12.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds38
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.08
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

trioctyl(tetradecyl)azanium iodide
CID 87778484
triheptyl(nonyl)azanium iodide
CID 87778959
di(nonyl)-dipentylazanium iodide
CID 87777668
butyl-heptyl-hexyl-pentylazanium iodide
CID 71382087
hexadecyl(trihexyl)azanium
CID 19021069
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796
trihexyl(nonyl)azanium
CID 87777679
dodecyl(triheptyl)azanium
CID 12049151
pentyl-tri(tridecyl)azanium
CID 87897500
octyl-tri(pentadecyl)azanium
CID 87809127
octadecyl-tri(undecyl)azanium
CID 87811974

Frequently Asked Questions

What is the IUPAC name of diheptyl-di(tetradecyl)azanium iodide?
The IUPAC name of diheptyl-di(tetradecyl)azanium iodide (CID 87778887) is diheptyl-di(tetradecyl)azanium iodide.
What is the SMILES notation for diheptyl-di(tetradecyl)azanium iodide?
The canonical SMILES for diheptyl-di(tetradecyl)azanium iodide is CCCCCCCCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCCCCCCCCC.[I-].
What is the InChIKey of diheptyl-di(tetradecyl)azanium iodide?
The InChIKey is DRHIVYGQUHPIGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H88N.HI/c1-5-9-13-17-19-21-23-25-27-29-33-37-41-43(39-35-31-15-11-7-3,40-36-32-16-12-8-4)42-38-34-30-28-26-24-22-20-18-14-10-6-2;/h5-42H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diheptyl-di(tetradecyl)azanium iodide?
diheptyl-di(tetradecyl)azanium iodide has a molecular weight of 734.08 g/mol, XLogP of 12.15, 38 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl-di(tetradecyl)azanium iodide is sourced from PubChem (CID 87778887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).