dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride

C18H27Cl3IN — CID 172732555

IUPACdibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCCC)(CCCC)CC1(I)C=CC(Cl)=CC1Cl.[Cl-]
InChIInChI=1S/C18H27Cl2IN.ClH/c1-4-7-12-22(11-6-3,13-8-5-2)15-18(21)10-9-16(19)14-17(18)20;/h3,9-10,14,17H,4-5,7-8,11-13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyHZLLSSIPAGFJDG-UHFFFAOYSA-M
MW490.68 g/mol
LogP2.51
Rot. Bonds9

About dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride

dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride (PubChem CID 172732555) has the molecular formula C18H27Cl3IN and a molecular weight of 490.68 g/mol. Its IUPAC name is dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride.

Molecular Properties

Compound Namedibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride
PubChem CID172732555
Molecular FormulaC18H27Cl3IN
Molecular Weight490.68 g/mol
Exact Mass489.03
IUPAC Namedibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride
SMILESC#CC[N+](CCCC)(CCCC)CC1(I)C=CC(Cl)=CC1Cl.[Cl-]
InChIInChI=1S/C18H27Cl2IN.ClH/c1-4-7-12-22(11-6-3,13-8-5-2)15-18(21)10-9-16(19)14-17(18)20;/h3,9-10,14,17H,4-5,7-8,11-13,15H2,1-2H3;1H/q+1;/p-1
InChIKeyHZLLSSIPAGFJDG-UHFFFAOYSA-M
XLogP2.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.68
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl-diheptyl-prop-2-ynylazanium
CID 172790333
dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride
CID 172758527
diheptyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium
CID 172803774
(1-iodocyclohexa-2,4-dien-1-yl)methyl-dioctyl-prop-2-ynylazanium chloride
CID 172789812
didecyl-(iodomethyl)-prop-2-ynylazanium chloride
CID 172719444
dihexyl-[(1-iodo-2,6-dimethylcyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium
CID 154502673
bis(tetrabutylazanium);tetrachloroplatinum(2-)
CID 87982663
potassium;tetrabutylazanium;diiodide
CID 144841578
tetrabutylazanium;chloride;hydrobromide
CID 160850218
bis(palladium(2+));bis(tetrabutylazanium);hexachloride
CID 51000427
hydron;tetrabutylazanium;diiodide
CID 173281455
iron;tetrabutylazanium;chloride
CID 157427266

Frequently Asked Questions

What is the IUPAC name of dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride?
The IUPAC name of dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride (CID 172732555) is dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride.
What is the SMILES notation for dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride?
The canonical SMILES for dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride is C#CC[N+](CCCC)(CCCC)CC1(I)C=CC(Cl)=CC1Cl.[Cl-].
What is the InChIKey of dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride?
The InChIKey is HZLLSSIPAGFJDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27Cl2IN.ClH/c1-4-7-12-22(11-6-3,13-8-5-2)15-18(21)10-9-16(19)14-17(18)20;/h3,9-10,14,17H,4-5,7-8,11-13,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride?
dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride has a molecular weight of 490.68 g/mol, XLogP of 2.51, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[(4,6-dichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]-prop-2-ynylazanium chloride is sourced from PubChem (CID 172732555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).