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

C21H22N2O4S — CID 11429438

IUPAC4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate
SMILESCOc1c[n+](C)c(C)c2[nH]c3ccccc3c12.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H14N2O.C7H8O3S/c1-9-14-13(12(17-3)8-16(9)2)10-6-4-5-7-11(10)15-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyPSBSFAQGDJQGCW-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.36
Rot. Bonds2

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

4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate (PubChem CID 11429438) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate.

Molecular Properties

Compound Name4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate
PubChem CID11429438
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate
SMILESCOc1c[n+](C)c(C)c2[nH]c3ccccc3c12.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H14N2O.C7H8O3S/c1-9-14-13(12(17-3)8-16(9)2)10-6-4-5-7-11(10)15-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10)
InChIKeyPSBSFAQGDJQGCW-UHFFFAOYSA-N
XLogP3.36
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.36
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'}

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Related Compounds

2-ethyl-4-methoxy-1-methyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate
CID 11327403
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
4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one
CID 44887214
9H-carbazole;4-methylbenzenesulfonic acid
CID 173038183
3-[(2-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]-1H-indole
CID 162689484
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium
CID 11199472
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
1-(2-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 102267222

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate?
The IUPAC name of 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate (CID 11429438) is 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate.
What is the SMILES notation for 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate?
The canonical SMILES for 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate is COc1c[n+](C)c(C)c2[nH]c3ccccc3c12.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate?
The InChIKey is PSBSFAQGDJQGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O.C7H8O3S/c1-9-14-13(12(17-3)8-16(9)2)10-6-4-5-7-11(10)15-14;1-6-2-4-7(5-3-6)11(8,9)10/h4-8H,1-3H3;2-5H,1H3,(H,8,9,10).
What are the key properties of 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate?
4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate has a molecular weight of 398.48 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,2-dimethyl-9H-pyrido[3,4-b]indol-2-ium;4-methylbenzenesulfonate is sourced from PubChem (CID 11429438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).