diheptyl(dioctyl)azanium chloride

C30H64ClN — CID 87777237

IUPACdiheptyl(dioctyl)azanium chloride
SMILESCCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCCC.[Cl-]
InChIInChI=1S/C30H64N.ClH/c1-5-9-13-17-21-25-29-31(27-23-19-15-11-7-3,28-24-20-16-12-8-4)30-26-22-18-14-10-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1
InChIKeyXPGHWFOWBLBBNK-UHFFFAOYSA-M
MW474.30 g/mol
LogP7.47
Rot. Bonds26

About diheptyl(dioctyl)azanium chloride

diheptyl(dioctyl)azanium chloride (PubChem CID 87777237) has the molecular formula C30H64ClN and a molecular weight of 474.30 g/mol. Its IUPAC name is diheptyl(dioctyl)azanium chloride.

Molecular Properties

Compound Namediheptyl(dioctyl)azanium chloride
PubChem CID87777237
Molecular FormulaC30H64ClN
Molecular Weight474.30 g/mol
Exact Mass473.47
IUPAC Namediheptyl(dioctyl)azanium chloride
SMILESCCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCCC.[Cl-]
InChIInChI=1S/C30H64N.ClH/c1-5-9-13-17-21-25-29-31(27-23-19-15-11-7-3,28-24-20-16-12-8-4)30-26-22-18-14-10-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1
InChIKeyXPGHWFOWBLBBNK-UHFFFAOYSA-M
XLogP7.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.30
LogP ≤ 57.47
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

trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium dichloride
CID 11505983
tetradodecylazanium chloride
CID 14029864
tetra(undecyl)azanium chloride
CID 86229497
bis(tetrahexylazanium);chloride;hydroxide
CID 177250603
dibutyl(dihexadecyl)azanium chloride
CID 87778770
silicon(4+);tetrahexadecylazanium;tetrachloride
CID 21141680
trihexyl-[12-(trihexylazaniumyl)dodecyl]azanium
CID 11297032
tetradecyl-tri(undecyl)azanium
CID 87808796
decyl-tri(undecyl)azanium
CID 87810629
dodecyl(triheptyl)azanium
CID 12049151
tri(heptadecyl)-octylazanium
CID 87809516
octyl-tri(pentadecyl)azanium
CID 87809127

Frequently Asked Questions

What is the IUPAC name of diheptyl(dioctyl)azanium chloride?
The IUPAC name of diheptyl(dioctyl)azanium chloride (CID 87777237) is diheptyl(dioctyl)azanium chloride.
What is the SMILES notation for diheptyl(dioctyl)azanium chloride?
The canonical SMILES for diheptyl(dioctyl)azanium chloride is CCCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCCC.[Cl-].
What is the InChIKey of diheptyl(dioctyl)azanium chloride?
The InChIKey is XPGHWFOWBLBBNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H64N.ClH/c1-5-9-13-17-21-25-29-31(27-23-19-15-11-7-3,28-24-20-16-12-8-4)30-26-22-18-14-10-6-2;/h5-30H2,1-4H3;1H/q+1;/p-1.
What are the key properties of diheptyl(dioctyl)azanium chloride?
diheptyl(dioctyl)azanium chloride has a molecular weight of 474.30 g/mol, XLogP of 7.47, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diheptyl(dioctyl)azanium chloride is sourced from PubChem (CID 87777237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).