S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate

C31H41N2OS+ — CID 91279239

IUPACS-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C31H41N2OS/c1-26(34)35-25-13-9-7-5-4-6-8-12-23-33-24-22-28(30-14-10-11-15-31(30)33)19-16-27-17-20-29(21-18-27)32(2)3/h10-11,14-22,24H,4-9,12-13,23,25H2,1-3H3/q+1
InChIKeyASDSODKQQOKBRP-UHFFFAOYSA-N
MW489.75 g/mol
LogP7.76
Rot. Bonds14

About S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate

S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate (PubChem CID 91279239) has the molecular formula C31H41N2OS+ and a molecular weight of 489.75 g/mol. Its IUPAC name is S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate.

Molecular Properties

Compound NameS-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate
PubChem CID91279239
Molecular FormulaC31H41N2OS+
Molecular Weight489.75 g/mol
Exact Mass489.29
IUPAC NameS-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate
SMILESCC(=O)SCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)c2ccccc21
InChIInChI=1S/C31H41N2OS/c1-26(34)35-25-13-9-7-5-4-6-8-12-23-33-24-22-28(30-14-10-11-15-31(30)33)19-16-27-17-20-29(21-18-27)32(2)3/h10-11,14-22,24H,4-9,12-13,23,25H2,1-3H3/q+1
InChIKeyASDSODKQQOKBRP-UHFFFAOYSA-N
XLogP7.76
TPSA24.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.75
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate?
The IUPAC name of S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate (CID 91279239) is S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate.
What is the SMILES notation for S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate?
The canonical SMILES for S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate is CC(=O)SCCCCCCCCCC[n+]1ccc(C=Cc2ccc(N(C)C)cc2)c2ccccc21.
What is the InChIKey of S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate?
The InChIKey is ASDSODKQQOKBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N2OS/c1-26(34)35-25-13-9-7-5-4-6-8-12-23-33-24-22-28(30-14-10-11-15-31(30)33)19-16-27-17-20-29(21-18-27)32(2)3/h10-11,14-22,24H,4-9,12-13,23,25H2,1-3H3/q+1.
What are the key properties of S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate?
S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate has a molecular weight of 489.75 g/mol, XLogP of 7.76, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[10-[4-[2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]decyl] ethanethioate is sourced from PubChem (CID 91279239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).