4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

C37H44BrClN2O4 — CID 24992818

IUPAC4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1cc2c(cc1Cl)OCO2)C(=O)c1c(OC)ccc2ccccc12)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C37H44ClN2O4.BrH/c1-6-40(7-2,24-28-19-26(3)18-27(4)20-28)17-11-10-16-39(23-30-21-34-35(22-32(30)38)44-25-43-34)37(41)36-31-13-9-8-12-29(31)14-15-33(36)42-5;/h8-9,12-15,18-22H,6-7,10-11,16-17,23-25H2,1-5H3;1H/q+1;/p-1
InChIKeyOKLMTIWITDHVLE-UHFFFAOYSA-M
MW696.13 g/mol
LogP5.33
Rot. Bonds13

About 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide

4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (PubChem CID 24992818) has the molecular formula C37H44BrClN2O4 and a molecular weight of 696.13 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
PubChem CID24992818
Molecular FormulaC37H44BrClN2O4
Molecular Weight696.13 g/mol
Exact Mass694.22
IUPAC Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide
SMILESCC[N+](CC)(CCCCN(Cc1cc2c(cc1Cl)OCO2)C(=O)c1c(OC)ccc2ccccc12)Cc1cc(C)cc(C)c1.[Br-]
InChIInChI=1S/C37H44ClN2O4.BrH/c1-6-40(7-2,24-28-19-26(3)18-27(4)20-28)17-11-10-16-39(23-30-21-34-35(22-32(30)38)44-25-43-34)37(41)36-31-13-9-8-12-29(31)14-15-33(36)42-5;/h8-9,12-15,18-22H,6-7,10-11,16-17,23-25H2,1-5H3;1H/q+1;/p-1
InChIKeyOKLMTIWITDHVLE-UHFFFAOYSA-M
XLogP5.33
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.13
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide (CID 24992818) is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide.
What is the SMILES notation for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The canonical SMILES for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is CC[N+](CC)(CCCCN(Cc1cc2c(cc1Cl)OCO2)C(=O)c1c(OC)ccc2ccccc12)Cc1cc(C)cc(C)c1.[Br-].
What is the InChIKey of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
The InChIKey is OKLMTIWITDHVLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H44ClN2O4.BrH/c1-6-40(7-2,24-28-19-26(3)18-27(4)20-28)17-11-10-16-39(23-30-21-34-35(22-32(30)38)44-25-43-34)37(41)36-31-13-9-8-12-29(31)14-15-33(36)42-5;/h8-9,12-15,18-22H,6-7,10-11,16-17,23-25H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide?
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide has a molecular weight of 696.13 g/mol, XLogP of 5.33, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl-(2-methoxynaphthalene-1-carbonyl)amino]butyl-[(3,5-dimethylphenyl)methyl]-diethylazanium bromide is sourced from PubChem (CID 24992818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).