N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride

C24H33ClN2O8S2 — CID 88806286

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride (PubChem CID 88806286) has the molecular formula C24H33ClN2O8S2 and a molecular weight of 577.12 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride
• PubChem CID: 88806286
• Molecular Formula: C24H33ClN2O8S2
• Molecular Weight: 577.12 g/mol
• Exact Mass: 576.14
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride
• SMILES: COc1ccc(CCN(C)CCCC2(c3cccc([N+](=O)[O-])c3)S(=O)(=O)CCCS2(=O)=O)cc1OC.Cl
• InChI: InChI=1S/C24H32N2O8S2.ClH/c1-25(14-11-19-9-10-22(33-2)23(17-19)34-3)13-5-12-24(20-7-4-8-21(18-20)26(27)28)35(29,30)15-6-16-36(24,31)32;/h4,7-10,17-18H,5-6,11-16H2,1-3H3;1H
• InChIKey: WFZMMNYCJIARKN-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 133.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.12
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride (CID 88806286) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride is COc1ccc(CCN(C)CCCC2(c3cccc([N+](=O)[O-])c3)S(=O)(=O)CCCS2(=O)=O)cc1OC.Cl.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride?

The InChIKey is WFZMMNYCJIARKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O8S2.ClH/c1-25(14-11-19-9-10-22(33-2)23(17-19)34-3)13-5-12-24(20-7-4-8-21(18-20)26(27)28)35(29,30)15-6-16-36(24,31)32;/h4,7-10,17-18H,5-6,11-16H2,1-3H3;1H.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride has a molecular weight of 577.12 g/mol, XLogP of 3.37, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(3-nitrophenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 88806286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).