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

C32H36INO2 — CID 71579704

IUPAC[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide
SMILESCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(C[N+](C)(C)C)c1.[I-]
InChIInChI=1S/C32H36NO2.HI/c1-32(2,3)27-15-11-22(12-16-27)29-10-8-9-23-19-24(13-18-30(23)29)28-17-14-25(31(34)35-7)20-26(28)21-33(4,5)6;/h8-20H,21H2,1-7H3;1H/q+1;/p-1
InChIKeyFTLRNECWLLOPFJ-UHFFFAOYSA-M
MW593.55 g/mol
LogP4.47
Rot. Bonds5

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

[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide (PubChem CID 71579704) has the molecular formula C32H36INO2 and a molecular weight of 593.55 g/mol. Its IUPAC name is [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide.

Molecular Properties

Compound Name[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide
PubChem CID71579704
Molecular FormulaC32H36INO2
Molecular Weight593.55 g/mol
Exact Mass593.18
IUPAC Name[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide
SMILESCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(C[N+](C)(C)C)c1.[I-]
InChIInChI=1S/C32H36NO2.HI/c1-32(2,3)27-15-11-22(12-16-27)29-10-8-9-23-19-24(13-18-30(23)29)28-17-14-25(31(34)35-7)20-26(28)21-33(4,5)6;/h8-20H,21H2,1-7H3;1H/q+1;/p-1
InChIKeyFTLRNECWLLOPFJ-UHFFFAOYSA-M
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide?
The IUPAC name of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide (CID 71579704) is [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide.
What is the SMILES notation for [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide?
The canonical SMILES for [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide is COC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(C[N+](C)(C)C)c1.[I-].
What is the InChIKey of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide?
The InChIKey is FTLRNECWLLOPFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H36NO2.HI/c1-32(2,3)27-15-11-22(12-16-27)29-10-8-9-23-19-24(13-18-30(23)29)28-17-14-25(31(34)35-7)20-26(28)21-33(4,5)6;/h8-20H,21H2,1-7H3;1H/q+1;/p-1.
What are the key properties of [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide?
[2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide has a molecular weight of 593.55 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-(4-tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide is sourced from PubChem (CID 71579704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).