3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid

C39H56N2O4S — CID 141359673

IUPAC3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
SMILESCCN(CC)CCCCNO/C=C/c1ccc(-c2cccc(C(=O)O)c2SCC=C(C)CCC=C(C)CCC=C(C)C)c(OC)c1
InChIInChI=1S/C39H56N2O4S/c1-8-41(9-2)26-11-10-25-40-45-27-23-33-21-22-34(37(29-33)44-7)35-19-14-20-36(39(42)43)38(35)46-28-24-32(6)18-13-17-31(5)16-12-15-30(3)4/h14-15,17,19-24,27,29,40H,8-13,16,18,25-26,28H2,1-7H3,(H,42,43)/b27-23+,31-17?,32-24?
InChIKeySUHHCZIATSJEHH-BFIRRVCUSA-N
MW648.95 g/mol
LogP10.19
Rot. Bonds22

About 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid

3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid (PubChem CID 141359673) has the molecular formula C39H56N2O4S and a molecular weight of 648.95 g/mol. Its IUPAC name is 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
PubChem CID141359673
Molecular FormulaC39H56N2O4S
Molecular Weight648.95 g/mol
Exact Mass648.40
IUPAC Name3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid
SMILESCCN(CC)CCCCNO/C=C/c1ccc(-c2cccc(C(=O)O)c2SCC=C(C)CCC=C(C)CCC=C(C)C)c(OC)c1
InChIInChI=1S/C39H56N2O4S/c1-8-41(9-2)26-11-10-25-40-45-27-23-33-21-22-34(37(29-33)44-7)35-19-14-20-36(39(42)43)38(35)46-28-24-32(6)18-13-17-31(5)16-12-15-30(3)4/h14-15,17,19-24,27,29,40H,8-13,16,18,25-26,28H2,1-7H3,(H,42,43)/b27-23+,31-17?,32-24?
InChIKeySUHHCZIATSJEHH-BFIRRVCUSA-N
XLogP10.19
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.95
LogP ≤ 510.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid?
The IUPAC name of 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid (CID 141359673) is 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid.
What is the SMILES notation for 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid?
The canonical SMILES for 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid is CCN(CC)CCCCNO/C=C/c1ccc(-c2cccc(C(=O)O)c2SCC=C(C)CCC=C(C)CCC=C(C)C)c(OC)c1.
What is the InChIKey of 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid?
The InChIKey is SUHHCZIATSJEHH-BFIRRVCUSA-N. The full InChI is InChI=1S/C39H56N2O4S/c1-8-41(9-2)26-11-10-25-40-45-27-23-33-21-22-34(37(29-33)44-7)35-19-14-20-36(39(42)43)38(35)46-28-24-32(6)18-13-17-31(5)16-12-15-30(3)4/h14-15,17,19-24,27,29,40H,8-13,16,18,25-26,28H2,1-7H3,(H,42,43)/b27-23+,31-17?,32-24?.
What are the key properties of 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid?
3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid has a molecular weight of 648.95 g/mol, XLogP of 10.19, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-2-[4-(diethylamino)butylamino]oxyethenyl]-2-methoxyphenyl]-2-(3,7,11-trimethyldodeca-2,6,10-trienylsulfanyl)benzoic acid is sourced from PubChem (CID 141359673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).