4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

C37H42ClN2O2+ — CID 59781069

IUPAC4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
SMILESCC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1cc2cc(Cl)ccc2o1)Cc1cc(C)cc(C)c1
InChIInChI=1S/C37H42ClN2O2/c1-5-40(6-2,26-30-20-27(3)19-28(4)21-30)18-10-9-17-39(25-29-13-14-31-11-7-8-12-32(31)22-29)37(41)36-24-33-23-34(38)15-16-35(33)42-36/h7-8,11-16,19-24H,5-6,9-10,17-18,25-26H2,1-4H3/q+1
InChIKeyXASUQMXVXKLGKT-UHFFFAOYSA-N
MW582.21 g/mol
LogP9.34
Rot. Bonds12

About 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium

4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (PubChem CID 59781069) has the molecular formula C37H42ClN2O2+ and a molecular weight of 582.21 g/mol. Its IUPAC name is 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.

Molecular Properties

Compound Name4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
PubChem CID59781069
Molecular FormulaC37H42ClN2O2+
Molecular Weight582.21 g/mol
Exact Mass581.29
IUPAC Name4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
SMILESCC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1cc2cc(Cl)ccc2o1)Cc1cc(C)cc(C)c1
InChIInChI=1S/C37H42ClN2O2/c1-5-40(6-2,26-30-20-27(3)19-28(4)21-30)18-10-9-17-39(25-29-13-14-31-11-7-8-12-32(31)22-29)37(41)36-24-33-23-34(38)15-16-35(33)42-36/h7-8,11-16,19-24H,5-6,9-10,17-18,25-26H2,1-4H3/q+1
InChIKeyXASUQMXVXKLGKT-UHFFFAOYSA-N
XLogP9.34
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.21
LogP ≤ 59.34
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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Related Compounds

4-[(3,6-dichloro-1-benzothiophene-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59781090
4-[[(E)-3-(2,5-dichlorophenyl)prop-2-enoyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59780965
4-[dibenzofuran-2-carbonyl(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 157123404
4-[[3-chloro-7-fluoro-4-(trifluoromethyl)-1-benzothiophene-2-carbonyl]-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 158204011
(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
CID 145462542
4-[(3,5-dimethylbenzoyl)-[(3,5-dimethylphenyl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium
CID 59780756
N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide
CID 145462524
4-[anthracene-9-carbonyl-[(6-chloro-1,3-benzodioxol-5-yl)methyl]amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 158505330
4-[1-benzothiophen-5-ylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159925451
bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
CID 89247250
N-butyl-5-methyl-N-(2-naphthalen-2-ylethyl)-1-benzofuran-2-carboxamide;ethane;1-methanidyl-3,5-dimethylbenzene;niobium(5+)
CID 145462523
4-[cyclopropylmethyl(naphthalen-2-ylsulfonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
CID 159514290

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
The IUPAC name of 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium (CID 59781069) is 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium.
What is the SMILES notation for 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
The canonical SMILES for 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1cc2cc(Cl)ccc2o1)Cc1cc(C)cc(C)c1.
What is the InChIKey of 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
The InChIKey is XASUQMXVXKLGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42ClN2O2/c1-5-40(6-2,26-30-20-27(3)19-28(4)21-30)18-10-9-17-39(25-29-13-14-31-11-7-8-12-32(31)22-29)37(41)36-24-33-23-34(38)15-16-35(33)42-36/h7-8,11-16,19-24H,5-6,9-10,17-18,25-26H2,1-4H3/q+1.
What are the key properties of 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium?
4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium has a molecular weight of 582.21 g/mol, XLogP of 9.34, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-benzofuran-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium is sourced from PubChem (CID 59781069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).