4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline

C32H46N2O8S — CID 118298818

About 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline

4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline (PubChem CID 118298818) has the molecular formula C32H46N2O8S and a molecular weight of 618.79 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
• PubChem CID: 118298818
• Molecular Formula: C32H46N2O8S
• Molecular Weight: 618.79 g/mol
• Exact Mass: 618.30
• IUPAC Name: 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
• SMILES: COCCOCc1c(-c2c(OC)cc(N(C)C)cc2OC)sc(-c2c(OC)cc(N(C)C)cc2OC)c1COCCOC
• InChI: InChI=1S/C32H46N2O8S/c1-33(2)21-15-25(37-7)29(26(16-21)38-8)31-23(19-41-13-11-35-5)24(20-42-14-12-36-6)32(43-31)30-27(39-9)17-22(34(3)4)18-28(30)40-10/h15-18H,11-14,19-20H2,1-10H3
• InChIKey: WRELVAIJVTWTGF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 80.32 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?

The IUPAC name of 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline (CID 118298818) is 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline.

What is the SMILES notation for 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?

The canonical SMILES for 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline is COCCOCc1c(-c2c(OC)cc(N(C)C)cc2OC)sc(-c2c(OC)cc(N(C)C)cc2OC)c1COCCOC.

What is the InChIKey of 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?

The InChIKey is WRELVAIJVTWTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N2O8S/c1-33(2)21-15-25(37-7)29(26(16-21)38-8)31-23(19-41-13-11-35-5)24(20-42-14-12-36-6)32(43-31)30-27(39-9)17-22(34(3)4)18-28(30)40-10/h15-18H,11-14,19-20H2,1-10H3.

What are the key properties of 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?

4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline has a molecular weight of 618.79 g/mol, XLogP of 5.57, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis(2-methoxyethoxymethyl)thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline is sourced from PubChem (CID 118298818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).