4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium

C23H25NO3S — CID 22561535

IUPAC4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium
SMILESCC1=[N+](C)c2ccc3ccccc3c2C1(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18N.C7H8O3S/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-10H,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCOFNAIZOYLYLGQ-UHFFFAOYSA-M
MW395.52 g/mol
LogP4.76
Rot. Bonds1

About 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium

4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium (PubChem CID 22561535) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium
PubChem CID22561535
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium
SMILESCC1=[N+](C)c2ccc3ccccc3c2C1(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C16H18N.C7H8O3S/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-10H,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyCOFNAIZOYLYLGQ-UHFFFAOYSA-M
XLogP4.76
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium?
The IUPAC name of 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium (CID 22561535) is 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium?
The canonical SMILES for 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium is CC1=[N+](C)c2ccc3ccccc3c2C1(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium?
The InChIKey is COFNAIZOYLYLGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H18N.C7H8O3S/c1-11-16(2,3)15-13-8-6-5-7-12(13)9-10-14(15)17(11)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-10H,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium?
4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium has a molecular weight of 395.52 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;1,1,2,3-tetramethylbenzo[e]indol-3-ium is sourced from PubChem (CID 22561535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).