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

C25H35NO6S2 — CID 88806920

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine (PubChem CID 88806920) has the molecular formula C25H35NO6S2 and a molecular weight of 509.69 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine
• PubChem CID: 88806920
• Molecular Formula: C25H35NO6S2
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine
• SMILES: COc1ccc(CCN(C)CCCC2(c3ccc(C)cc3)S(=O)(=O)CCCS2(=O)=O)cc1OC
• InChI: InChI=1S/C25H35NO6S2/c1-20-7-10-22(11-8-20)25(33(27,28)17-6-18-34(25,29)30)14-5-15-26(2)16-13-21-9-12-23(31-3)24(19-21)32-4/h7-12,19H,5-6,13-18H2,1-4H3
• InChIKey: CQPADMCCOBLYBU-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 89.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine (CID 88806920) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine.

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

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine is COc1ccc(CCN(C)CCCC2(c3ccc(C)cc3)S(=O)(=O)CCCS2(=O)=O)cc1OC.

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

The InChIKey is CQPADMCCOBLYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO6S2/c1-20-7-10-22(11-8-20)25(33(27,28)17-6-18-34(25,29)30)14-5-15-26(2)16-13-21-9-12-23(31-3)24(19-21)32-4/h7-12,19H,5-6,13-18H2,1-4H3.

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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine has a molecular weight of 509.69 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[2-(4-methylphenyl)-1,1,3,3-tetraoxo-1,3-dithian-2-yl]propan-1-amine is sourced from PubChem (CID 88806920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).