4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

C41H45BrN2O2 — CID 157123404

IUPAC4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1ccc2oc3ccccc3c2c1)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C41H45N2O2.BrH/c1-5-43(6-2,29-33-24-30(3)23-31(4)25-33)22-12-11-21-42(28-32-17-18-34-13-7-8-14-35(34)26-32)41(44)36-19-20-40-38(27-36)37-15-9-10-16-39(37)45-40;/h7-10,13-20,23-27H,5-6,11-12,21-22,28-29H2,1-4H3;1H/q+1;/p-1
InChIKeyDJWKFVIXBQCSLO-UHFFFAOYSA-M
MW677.73 g/mol
LogP6.84
Rot. Bonds12

About 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (PubChem CID 157123404) has the molecular formula C41H45BrN2O2 and a molecular weight of 677.73 g/mol. Its IUPAC name is 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.

Molecular Properties

Compound Name4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
PubChem CID157123404
Molecular FormulaC41H45BrN2O2
Molecular Weight677.73 g/mol
Exact Mass676.27
IUPAC Name4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1ccc2oc3ccccc3c2c1)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C41H45N2O2.BrH/c1-5-43(6-2,29-33-24-30(3)23-31(4)25-33)22-12-11-21-42(28-32-17-18-34-13-7-8-14-35(34)26-32)41(44)36-19-20-40-38(27-36)37-15-9-10-16-39(37)45-40;/h7-10,13-20,23-27H,5-6,11-12,21-22,28-29H2,1-4H3;1H/q+1;/p-1
InChIKeyDJWKFVIXBQCSLO-UHFFFAOYSA-M
XLogP6.84
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.73
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The IUPAC name of 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (CID 157123404) is 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.
What is the SMILES notation for 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The canonical SMILES for 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1ccc2oc3ccccc3c2c1)Cc1cc(C)cc(C)c1.[Br-].
What is the InChIKey of 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The InChIKey is DJWKFVIXBQCSLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H45N2O2.BrH/c1-5-43(6-2,29-33-24-30(3)23-31(4)25-33)22-12-11-21-42(28-32-17-18-34-13-7-8-14-35(34)26-32)41(44)36-19-20-40-38(27-36)37-15-9-10-16-39(37)45-40;/h7-10,13-20,23-27H,5-6,11-12,21-22,28-29H2,1-4H3;1H/q+1;/p-1.
What are the key properties of 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide has a molecular weight of 677.73 g/mol, XLogP of 6.84, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is sourced from PubChem (CID 157123404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).