dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride

C22H34Cl4IN — CID 172758527

About dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride

dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride (PubChem CID 172758527) has the molecular formula C22H34Cl4IN and a molecular weight of 581.24 g/mol. Its IUPAC name is dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride.

Molecular Properties

• Compound Name: dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride
• PubChem CID: 172758527
• Molecular Formula: C22H34Cl4IN
• Molecular Weight: 581.24 g/mol
• Exact Mass: 579.05
• IUPAC Name: dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride
• SMILES: C#CC[N+](CCCCCC)(CCCCCC)CC1(I)C(Cl)=CC(Cl)=CC1Cl.[Cl-]
• InChI: InChI=1S/C22H34Cl3IN.ClH/c1-4-7-9-11-14-27(13-6-3,15-12-10-8-5-2)18-22(26)20(24)16-19(23)17-21(22)25;/h3,16-17,20H,4-5,7-15,18H2,1-2H3;1H/q+1;/p-1
• InChIKey: LJARGCYTLYSTJM-UHFFFAOYSA-M
• XLogP: 4.64
• TPSA: 0.00 Ų
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.24
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride?

The IUPAC name of dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride (CID 172758527) is dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride.

What is the SMILES notation for dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride?

The canonical SMILES for dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride is C#CC[N+](CCCCCC)(CCCCCC)CC1(I)C(Cl)=CC(Cl)=CC1Cl.[Cl-].

What is the InChIKey of dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride?

The InChIKey is LJARGCYTLYSTJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H34Cl3IN.ClH/c1-4-7-9-11-14-27(13-6-3,15-12-10-8-5-2)18-22(26)20(24)16-19(23)17-21(22)25;/h3,16-17,20H,4-5,7-15,18H2,1-2H3;1H/q+1;/p-1.

What are the key properties of dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride?

dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride has a molecular weight of 581.24 g/mol, XLogP of 4.64, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for dihexyl-prop-2-ynyl-[(2,4,6-trichloro-1-iodocyclohexa-2,4-dien-1-yl)methyl]azanium chloride is sourced from PubChem (CID 172758527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).