[2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate

C23H25N3O3S — CID 87650937

IUPAC[2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)Cn2c(C)nc3cnc4ccccc4c32)cc1
InChIInChI=1S/C23H25N3O3S/c1-16-9-11-18(12-10-16)30(27,28)29-15-23(3,4)14-26-17(2)25-21-13-24-20-8-6-5-7-19(20)22(21)26/h5-13H,14-15H2,1-4H3
InChIKeyLNLYFYGKBNKMKQ-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.63
Rot. Bonds6

About [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate

[2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate (PubChem CID 87650937) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate
PubChem CID87650937
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Name[2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)(C)Cn2c(C)nc3cnc4ccccc4c32)cc1
InChIInChI=1S/C23H25N3O3S/c1-16-9-11-18(12-10-16)30(27,28)29-15-23(3,4)14-26-17(2)25-21-13-24-20-8-6-5-7-19(20)22(21)26/h5-13H,14-15H2,1-4H3
InChIKeyLNLYFYGKBNKMKQ-UHFFFAOYSA-N
XLogP4.63
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate (CID 87650937) is [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)(C)Cn2c(C)nc3cnc4ccccc4c32)cc1.
What is the InChIKey of [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate?
The InChIKey is LNLYFYGKBNKMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-16-9-11-18(12-10-16)30(27,28)29-15-23(3,4)14-26-17(2)25-21-13-24-20-8-6-5-7-19(20)22(21)26/h5-13H,14-15H2,1-4H3.
What are the key properties of [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate?
[2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate has a molecular weight of 423.54 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(2-methylimidazo[4,5-c]quinolin-1-yl)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87650937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).