[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide

C30H34IN — CID 71553440

IUPAC[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide
SMILESCC(C)(C)c1ccc(-c2cccc3cc(-c4ccccc4C[N+](C)(C)C)ccc23)cc1.[I-]
InChIInChI=1S/C30H34N.HI/c1-30(2,3)26-17-14-22(15-18-26)28-13-9-11-23-20-24(16-19-29(23)28)27-12-8-7-10-25(27)21-31(4,5)6;/h7-20H,21H2,1-6H3;1H/q+1;/p-1
InChIKeyHRENVRQYNZWMRT-UHFFFAOYSA-M
MW535.51 g/mol
LogP4.68
Rot. Bonds4

About [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide

[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide (PubChem CID 71553440) has the molecular formula C30H34IN and a molecular weight of 535.51 g/mol. Its IUPAC name is [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide
PubChem CID71553440
Molecular FormulaC30H34IN
Molecular Weight535.51 g/mol
Exact Mass535.17
IUPAC Name[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide
SMILESCC(C)(C)c1ccc(-c2cccc3cc(-c4ccccc4C[N+](C)(C)C)ccc23)cc1.[I-]
InChIInChI=1S/C30H34N.HI/c1-30(2,3)26-17-14-22(15-18-26)28-13-9-11-23-20-24(16-19-29(23)28)27-12-8-7-10-25(27)21-31(4,5)6;/h7-20H,21H2,1-6H3;1H/q+1;/p-1
InChIKeyHRENVRQYNZWMRT-UHFFFAOYSA-M
XLogP4.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.51
LogP ≤ 54.68
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide?
The IUPAC name of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide (CID 71553440) is [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide.
What is the SMILES notation for [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide?
The canonical SMILES for [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide is CC(C)(C)c1ccc(-c2cccc3cc(-c4ccccc4C[N+](C)(C)C)ccc23)cc1.[I-].
What is the InChIKey of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide?
The InChIKey is HRENVRQYNZWMRT-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H34N.HI/c1-30(2,3)26-17-14-22(15-18-26)28-13-9-11-23-20-24(16-19-29(23)28)27-12-8-7-10-25(27)21-31(4,5)6;/h7-20H,21H2,1-6H3;1H/q+1;/p-1.
What are the key properties of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide?
[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide has a molecular weight of 535.51 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]phenyl]methyl-trimethylazanium iodide is sourced from PubChem (CID 71553440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).