(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium

C42H47N2OS+ — CID 145462542

About (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium

(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium (PubChem CID 145462542) has the molecular formula C42H47N2OS+ and a molecular weight of 627.92 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium.

Molecular Properties

• Compound Name: (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
• PubChem CID: 145462542
• Molecular Formula: C42H47N2OS+
• Molecular Weight: 627.92 g/mol
• Exact Mass: 627.34
• IUPAC Name: (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium
• SMILES: CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2ccc3ccccc3c2c1C)Cc1cc(C)cc(C)c1
• InChI: InChI=1S/C42H47N2OS/c1-6-44(7-2,29-34-25-30(3)24-31(4)26-34)23-13-12-22-43(28-33-18-19-35-14-8-9-16-37(35)27-33)42(45)41-32(5)40-38-17-11-10-15-36(38)20-21-39(40)46-41/h8-11,14-21,24-27H,6-7,12-13,22-23,28-29H2,1-5H3/q+1
• InChIKey: POCOZFZNAGXFLK-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.92
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium?

The IUPAC name of (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium (CID 145462542) is (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium.

What is the SMILES notation for (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium?

The canonical SMILES for (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium is CC[N+](CC)(CCCCN(Cc1ccc2ccccc2c1)C(=O)c1sc2ccc3ccccc3c2c1C)Cc1cc(C)cc(C)c1.

What is the InChIKey of (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium?

The InChIKey is POCOZFZNAGXFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N2OS/c1-6-44(7-2,29-34-25-30(3)24-31(4)26-34)23-13-12-22-43(28-33-18-19-35-14-8-9-16-37(35)27-33)42(45)41-32(5)40-38-17-11-10-15-36(38)20-21-39(40)46-41/h8-11,14-21,24-27H,6-7,12-13,22-23,28-29H2,1-5H3/q+1.

What are the key properties of (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium?

(3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium has a molecular weight of 627.92 g/mol, XLogP of 10.61, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dimethylphenyl)methyl-diethyl-[4-[(1-methylbenzo[e][1]benzothiole-2-carbonyl)-(naphthalen-2-ylmethyl)amino]butyl]azanium is sourced from PubChem (CID 145462542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).