2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride

C24H21ClN2O2S — CID 177360736

IUPAC2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride
SMILESCc1ccc(S(=O)(=O)n2c3ccccc3c3c2cc2cc(C)ccc2[n+]3C)cc1.[Cl-]
InChIInChI=1S/C24H21N2O2S.ClH/c1-16-8-11-19(12-9-16)29(27,28)26-22-7-5-4-6-20(22)24-23(26)15-18-14-17(2)10-13-21(18)25(24)3;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyMQAHGEYJKXHOLO-UHFFFAOYSA-M
MW436.96 g/mol
LogP1.63
Rot. Bonds2

About 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride

2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride (PubChem CID 177360736) has the molecular formula C24H21ClN2O2S and a molecular weight of 436.96 g/mol. Its IUPAC name is 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride.

Molecular Properties

Compound Name2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride
PubChem CID177360736
Molecular FormulaC24H21ClN2O2S
Molecular Weight436.96 g/mol
Exact Mass436.10
IUPAC Name2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride
SMILESCc1ccc(S(=O)(=O)n2c3ccccc3c3c2cc2cc(C)ccc2[n+]3C)cc1.[Cl-]
InChIInChI=1S/C24H21N2O2S.ClH/c1-16-8-11-19(12-9-16)29(27,28)26-22-7-5-4-6-20(22)24-23(26)15-18-14-17(2)10-13-21(18)25(24)3;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyMQAHGEYJKXHOLO-UHFFFAOYSA-M
XLogP1.63
TPSA42.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride?
The IUPAC name of 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride (CID 177360736) is 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride.
What is the SMILES notation for 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride?
The canonical SMILES for 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride is Cc1ccc(S(=O)(=O)n2c3ccccc3c3c2cc2cc(C)ccc2[n+]3C)cc1.[Cl-].
What is the InChIKey of 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride?
The InChIKey is MQAHGEYJKXHOLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21N2O2S.ClH/c1-16-8-11-19(12-9-16)29(27,28)26-22-7-5-4-6-20(22)24-23(26)15-18-14-17(2)10-13-21(18)25(24)3;/h4-15H,1-3H3;1H/q+1;/p-1.
What are the key properties of 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride?
2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride has a molecular weight of 436.96 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-10-(4-methylphenyl)sulfonylindolo[3,2-b]quinolin-5-ium chloride is sourced from PubChem (CID 177360736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).