S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide

C22H32INOS — CID 71361675

IUPACS-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide
SMILESCC(=O)SCCCCCCCCCC[n+]1ccc(C)c2ccccc21.[I-]
InChIInChI=1S/C22H32NOS.HI/c1-19-15-17-23(22-14-10-9-13-21(19)22)16-11-7-5-3-4-6-8-12-18-25-20(2)24;/h9-10,13-15,17H,3-8,11-12,16,18H2,1-2H3;1H/q+1;/p-1
InChIKeyOSEGHDMTQTZTJY-UHFFFAOYSA-M
MW485.48 g/mol
LogP2.84
Rot. Bonds11

About S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide

S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide (PubChem CID 71361675) has the molecular formula C22H32INOS and a molecular weight of 485.48 g/mol. Its IUPAC name is S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide.

Molecular Properties

Compound NameS-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide
PubChem CID71361675
Molecular FormulaC22H32INOS
Molecular Weight485.48 g/mol
Exact Mass485.12
IUPAC NameS-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide
SMILESCC(=O)SCCCCCCCCCC[n+]1ccc(C)c2ccccc21.[I-]
InChIInChI=1S/C22H32NOS.HI/c1-19-15-17-23(22-14-10-9-13-21(19)22)16-11-7-5-3-4-6-8-12-18-25-20(2)24;/h9-10,13-15,17H,3-8,11-12,16,18H2,1-2H3;1H/q+1;/p-1
InChIKeyOSEGHDMTQTZTJY-UHFFFAOYSA-M
XLogP2.84
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
6-(4-methylquinolin-1-ium-1-yl)hexanoic acid iodide
CID 67262652
4-methyl-1-pentylquinolin-1-ium
CID 86110329
3-(4-methylquinolin-1-ium-1-yl)propan-1-amine
CID 59274376
2-(4-methylquinolin-1-ium-1-yl)acetic acid
CID 20566432
2-(4-methylquinolin-1-ium-1-yl)acetamide
CID 3277124
2-(4-methylquinolin-1-ium-1-yl)acetic acid bromide
CID 126572963
3-(4-methylquinolin-1-ium-1-yl)-2-oxopropanoic acid
CID 118032991
1-[8-(4-aminoquinolin-1-ium-1-yl)octyl]quinolin-1-ium-4-amine
CID 10842005
4-methoxy-1-[10-(4-methoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium
CID 67367495
1-(4-fluorophenyl)-2-(4-methylquinolin-1-ium-1-yl)ethanone;hydrobromide
CID 126958172

Frequently Asked Questions

What is the IUPAC name of S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide?
The IUPAC name of S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide (CID 71361675) is S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide.
What is the SMILES notation for S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide?
The canonical SMILES for S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide is CC(=O)SCCCCCCCCCC[n+]1ccc(C)c2ccccc21.[I-].
What is the InChIKey of S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide?
The InChIKey is OSEGHDMTQTZTJY-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H32NOS.HI/c1-19-15-17-23(22-14-10-9-13-21(19)22)16-11-7-5-3-4-6-8-12-18-25-20(2)24;/h9-10,13-15,17H,3-8,11-12,16,18H2,1-2H3;1H/q+1;/p-1.
What are the key properties of S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide?
S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide has a molecular weight of 485.48 g/mol, XLogP of 2.84, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[10-(4-methylquinolin-1-ium-1-yl)decyl] ethanethioate iodide is sourced from PubChem (CID 71361675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).