2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate

C22H24N2O4S — CID 11327403

IUPAC2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate
SMILESCC[n+]1cc(OC)c2c([nH]c3ccccc32)c1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H16N2O.C7H8O3S/c1-4-17-9-13(18-3)14-11-7-5-6-8-12(11)16-15(14)10(17)2;1-6-2-4-7(5-3-6)11(8,9)10/h5-9H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyNIIJJVOMZMWPGA-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.84
Rot. Bonds3

About 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate

2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate (PubChem CID 11327403) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate
PubChem CID11327403
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate
SMILESCC[n+]1cc(OC)c2c([nH]c3ccccc32)c1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C15H16N2O.C7H8O3S/c1-4-17-9-13(18-3)14-11-7-5-6-8-12(11)16-15(14)10(17)2;1-6-2-4-7(5-3-6)11(8,9)10/h5-9H,4H2,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyNIIJJVOMZMWPGA-UHFFFAOYSA-N
XLogP3.84
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate
CID 11429438
1-ethyl-8-fluoro-4-methylquinolin-1-ium;4-methylbenzenesulfonate
CID 161348124
N-[3-methoxy-5-methyl-4-(2-methyl-1H-indol-3-yl)phenyl]-4-methylbenzenesulfonamide
CID 155908097
4-methoxy-1-methyl-9H-pyrido[3,4-b]indole
CID 11481274
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222
1-heptyl-3-methoxy-2-methyl-9H-carbazole
CID 3071880
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one
CID 44887214
bis(4-methylbenzenesulfonate);2-methyl-1-[2-(2-methylpyridin-1-ium-1-yl)ethyl]pyridin-1-ium
CID 45048102

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate?
The IUPAC name of 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate (CID 11327403) is 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate?
The canonical SMILES for 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate is CC[n+]1cc(OC)c2c([nH]c3ccccc32)c1C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate?
The InChIKey is NIIJJVOMZMWPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.C7H8O3S/c1-4-17-9-13(18-3)14-11-7-5-6-8-12(11)16-15(14)10(17)2;1-6-2-4-7(5-3-6)11(8,9)10/h5-9H,4H2,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate?
2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate has a molecular weight of 412.51 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 11327403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).