S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate

C44H75N5O11S — CID 164973843

IUPACS-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate
SMILESCCCCc1nc2c([nH]1)c(N)nc1cc(CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)SC)ccc12
InChIInChI=1S/C44H75N5O11S/c1-4-5-10-40-47-42-38-12-11-37(36-39(38)46-44(45)43(42)48-40)9-7-6-8-14-49(2)15-17-52-19-21-54-23-25-56-27-29-58-31-33-60-35-34-59-32-30-57-28-26-55-24-22-53-20-18-51-16-13-41(50)61-3/h11-12,36H,4-10,13-35H2,1-3H3,(H2,45,46)(H,47,48)
InChIKeyRCWNUZQLOQCKMY-UHFFFAOYSA-N
MW882.17 g/mol
LogP5.13
Rot. Bonds42

About S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate

S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate (PubChem CID 164973843) has the molecular formula C44H75N5O11S and a molecular weight of 882.17 g/mol. Its IUPAC name is S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate.

Molecular Properties

Compound NameS-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate
PubChem CID164973843
Molecular FormulaC44H75N5O11S
Molecular Weight882.17 g/mol
Exact Mass881.52
IUPAC NameS-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate
SMILESCCCCc1nc2c([nH]1)c(N)nc1cc(CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)SC)ccc12
InChIInChI=1S/C44H75N5O11S/c1-4-5-10-40-47-42-38-12-11-37(36-39(38)46-44(45)43(42)48-40)9-7-6-8-14-49(2)15-17-52-19-21-54-23-25-56-27-29-58-31-33-60-35-34-59-32-30-57-28-26-55-24-22-53-20-18-51-16-13-41(50)61-3/h11-12,36H,4-10,13-35H2,1-3H3,(H2,45,46)(H,47,48)
InChIKeyRCWNUZQLOQCKMY-UHFFFAOYSA-N
XLogP5.13
TPSA180.20 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds42
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.17
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate?
The IUPAC name of S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate (CID 164973843) is S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate.
What is the SMILES notation for S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate?
The canonical SMILES for S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate is CCCCc1nc2c([nH]1)c(N)nc1cc(CCCCCN(C)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)SC)ccc12.
What is the InChIKey of S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate?
The InChIKey is RCWNUZQLOQCKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H75N5O11S/c1-4-5-10-40-47-42-38-12-11-37(36-39(38)46-44(45)43(42)48-40)9-7-6-8-14-49(2)15-17-52-19-21-54-23-25-56-27-29-58-31-33-60-35-34-59-32-30-57-28-26-55-24-22-53-20-18-51-16-13-41(50)61-3/h11-12,36H,4-10,13-35H2,1-3H3,(H2,45,46)(H,47,48).
What are the key properties of S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate?
S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate has a molecular weight of 882.17 g/mol, XLogP of 5.13, 42 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-(4-amino-2-butyl-3H-imidazo[4,5-c]quinolin-7-yl)pentyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanethioate is sourced from PubChem (CID 164973843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).