bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium

C33H40BrN2O4S+ — CID 89247250

About bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium

bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium (PubChem CID 89247250) has the molecular formula C33H40BrN2O4S+ and a molecular weight of 640.66 g/mol. Its IUPAC name is bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium.

Molecular Properties

• Compound Name: bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
• PubChem CID: 89247250
• Molecular Formula: C33H40BrN2O4S+
• Molecular Weight: 640.66 g/mol
• Exact Mass: 639.19
• IUPAC Name: bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium
• SMILES: CC[N+](CBr)(CCCCN(Cc1ccc2ccccc2c1)S(=O)(=O)c1ccc(O)c(O)c1)Cc1cc(C)cc(C)c1
• InChI: InChI=1S/C33H39BrN2O4S/c1-4-36(24-34,23-28-18-25(2)17-26(3)19-28)16-8-7-15-35(41(39,40)31-13-14-32(37)33(38)21-31)22-27-11-12-29-9-5-6-10-30(29)20-27/h5-6,9-14,17-21H,4,7-8,15-16,22-24H2,1-3H3,(H-,37,38)/p+1
• InChIKey: BPIWDXZKJUDHIG-UHFFFAOYSA-O
• XLogP: 7.23
• TPSA: 77.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium?

The IUPAC name of bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium (CID 89247250) is bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium.

What is the SMILES notation for bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium?

The canonical SMILES for bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium is CC[N+](CBr)(CCCCN(Cc1ccc2ccccc2c1)S(=O)(=O)c1ccc(O)c(O)c1)Cc1cc(C)cc(C)c1.

What is the InChIKey of bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium?

The InChIKey is BPIWDXZKJUDHIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H39BrN2O4S/c1-4-36(24-34,23-28-18-25(2)17-26(3)19-28)16-8-7-15-35(41(39,40)31-13-14-32(37)33(38)21-31)22-27-11-12-29-9-5-6-10-30(29)20-27/h5-6,9-14,17-21H,4,7-8,15-16,22-24H2,1-3H3,(H-,37,38)/p+1.

What are the key properties of bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium?

bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium has a molecular weight of 640.66 g/mol, XLogP of 7.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for bromomethyl-[4-[(3,4-dihydroxyphenyl)sulfonyl-(naphthalen-2-ylmethyl)amino]butyl]-[(3,5-dimethylphenyl)methyl]-ethylazanium is sourced from PubChem (CID 89247250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).