2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide

C14H15Cl2IN2 — CID 167659014

IUPAC2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide
SMILESC[n+]1ccn(Cc2c(Cl)cccc2Cl)c1C1CC1.[I-]
InChIInChI=1S/C14H15Cl2N2.HI/c1-17-7-8-18(14(17)10-5-6-10)9-11-12(15)3-2-4-13(11)16;/h2-4,7-8,10H,5-6,9H2,1H3;1H/q+1;/p-1
InChIKeyDQRUQXAJKUTQHS-UHFFFAOYSA-M
MW409.10 g/mol
LogP0.55
Rot. Bonds3

About 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide

2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide (PubChem CID 167659014) has the molecular formula C14H15Cl2IN2 and a molecular weight of 409.10 g/mol. Its IUPAC name is 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide.

Molecular Properties

Compound Name2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide
PubChem CID167659014
Molecular FormulaC14H15Cl2IN2
Molecular Weight409.10 g/mol
Exact Mass407.97
IUPAC Name2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide
SMILESC[n+]1ccn(Cc2c(Cl)cccc2Cl)c1C1CC1.[I-]
InChIInChI=1S/C14H15Cl2N2.HI/c1-17-7-8-18(14(17)10-5-6-10)9-11-12(15)3-2-4-13(11)16;/h2-4,7-8,10H,5-6,9H2,1H3;1H/q+1;/p-1
InChIKeyDQRUQXAJKUTQHS-UHFFFAOYSA-M
XLogP0.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.10
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide?
The IUPAC name of 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide (CID 167659014) is 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide.
What is the SMILES notation for 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide?
The canonical SMILES for 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide is C[n+]1ccn(Cc2c(Cl)cccc2Cl)c1C1CC1.[I-].
What is the InChIKey of 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide?
The InChIKey is DQRUQXAJKUTQHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15Cl2N2.HI/c1-17-7-8-18(14(17)10-5-6-10)9-11-12(15)3-2-4-13(11)16;/h2-4,7-8,10H,5-6,9H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide?
2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide has a molecular weight of 409.10 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-1-[(2,6-dichlorophenyl)methyl]-3-methylimidazol-3-ium iodide is sourced from PubChem (CID 167659014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).