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

C40H62N2O12S — CID 118402286

IUPAC4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
SMILESCOCCOCCOCCOCc1c(-c2c(OC)cc(N(C)C)cc2OC)sc(-c2c(OC)cc(N(C)C)cc2OC)c1COCCOCCOCCOC
InChIInChI=1S/C40H62N2O12S/c1-41(2)29-23-33(45-7)37(34(24-29)46-8)39-31(27-53-21-19-51-17-15-49-13-11-43-5)32(28-54-22-20-52-18-16-50-14-12-44-6)40(55-39)38-35(47-9)25-30(42(3)4)26-36(38)48-10/h23-26H,11-22,27-28H2,1-10H3
InChIKeyVLCCJBZKADRFDS-UHFFFAOYSA-N
MW795.00 g/mol
LogP5.64
Rot. Bonds30

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

4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline (PubChem CID 118402286) has the molecular formula C40H62N2O12S and a molecular weight of 795.00 g/mol. Its IUPAC name is 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
PubChem CID118402286
Molecular FormulaC40H62N2O12S
Molecular Weight795.00 g/mol
Exact Mass794.40
IUPAC Name4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline
SMILESCOCCOCCOCCOCc1c(-c2c(OC)cc(N(C)C)cc2OC)sc(-c2c(OC)cc(N(C)C)cc2OC)c1COCCOCCOCCOC
InChIInChI=1S/C40H62N2O12S/c1-41(2)29-23-33(45-7)37(34(24-29)46-8)39-31(27-53-21-19-51-17-15-49-13-11-43-5)32(28-54-22-20-52-18-16-50-14-12-44-6)40(55-39)38-35(47-9)25-30(42(3)4)26-36(38)48-10/h23-26H,11-22,27-28H2,1-10H3
InChIKeyVLCCJBZKADRFDS-UHFFFAOYSA-N
XLogP5.64
TPSA117.24 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
The IUPAC name of 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline (CID 118402286) is 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]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-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
The canonical SMILES for 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline is COCCOCCOCCOCc1c(-c2c(OC)cc(N(C)C)cc2OC)sc(-c2c(OC)cc(N(C)C)cc2OC)c1COCCOCCOCCOC.
What is the InChIKey of 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
The InChIKey is VLCCJBZKADRFDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N2O12S/c1-41(2)29-23-33(45-7)37(34(24-29)46-8)39-31(27-53-21-19-51-17-15-49-13-11-43-5)32(28-54-22-20-52-18-16-50-14-12-44-6)40(55-39)38-35(47-9)25-30(42(3)4)26-36(38)48-10/h23-26H,11-22,27-28H2,1-10H3.
What are the key properties of 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline?
4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline has a molecular weight of 795.00 g/mol, XLogP of 5.64, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(dimethylamino)-2,6-dimethoxyphenyl]-3,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]thiophen-2-yl]-3,5-dimethoxy-N,N-dimethylaniline is sourced from PubChem (CID 118402286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).