2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide

C20H29I2N — CID 71450540

IUPAC2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
SMILESC[N+](C)(Cc1ccc(I)cc1)CC1C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C20H29IN.HI/c1-22(2,12-14-3-5-19(21)6-4-14)13-20-17-8-15-7-16(10-17)11-18(20)9-15;/h3-6,15-18,20H,7-13H2,1-2H3;1H/q+1;/p-1
InChIKeyKMGCOFGVPVQZIQ-UHFFFAOYSA-M
MW537.27 g/mol
LogP1.94
Rot. Bonds4

About 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide

2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide (PubChem CID 71450540) has the molecular formula C20H29I2N and a molecular weight of 537.27 g/mol. Its IUPAC name is 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide.

Molecular Properties

Compound Name2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
PubChem CID71450540
Molecular FormulaC20H29I2N
Molecular Weight537.27 g/mol
Exact Mass537.04
IUPAC Name2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide
SMILESC[N+](C)(Cc1ccc(I)cc1)CC1C2CC3CC(C2)CC1C3.[I-]
InChIInChI=1S/C20H29IN.HI/c1-22(2,12-14-3-5-19(21)6-4-14)13-20-17-8-15-7-16(10-17)11-18(20)9-15;/h3-6,15-18,20H,7-13H2,1-2H3;1H/q+1;/p-1
InChIKeyKMGCOFGVPVQZIQ-UHFFFAOYSA-M
XLogP1.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
The IUPAC name of 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide (CID 71450540) is 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide.
What is the SMILES notation for 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
The canonical SMILES for 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide is C[N+](C)(Cc1ccc(I)cc1)CC1C2CC3CC(C2)CC1C3.[I-].
What is the InChIKey of 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
The InChIKey is KMGCOFGVPVQZIQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H29IN.HI/c1-22(2,12-14-3-5-19(21)6-4-14)13-20-17-8-15-7-16(10-17)11-18(20)9-15;/h3-6,15-18,20H,7-13H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide?
2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide has a molecular weight of 537.27 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantylmethyl-[(4-iodophenyl)methyl]-dimethylazanium iodide is sourced from PubChem (CID 71450540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).