4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate

C19H23NO3S — CID 16637287

IUPAC4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate
SMILESCC1=[N+](CCCCS(=O)(=O)[O-])c2c(ccc3ccccc23)C1(C)C
InChIInChI=1S/C19H23NO3S/c1-14-19(2,3)17-11-10-15-8-4-5-9-16(15)18(17)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKeyDUZWYXIWIMABAM-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.56
Rot. Bonds5

About 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate

4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate (PubChem CID 16637287) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate
PubChem CID16637287
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate
SMILESCC1=[N+](CCCCS(=O)(=O)[O-])c2c(ccc3ccccc23)C1(C)C
InChIInChI=1S/C19H23NO3S/c1-14-19(2,3)17-11-10-15-8-4-5-9-16(15)18(17)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3
InChIKeyDUZWYXIWIMABAM-UHFFFAOYSA-N
XLogP3.56
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
sodium 4-[2-[7-[3,3-dimethyl-1-(4-sulfonatobutyl)benzo[g]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylbenzo[g]indol-1-yl]butane-1-sulfonate
CID 2735058
disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 140576373
oxathiane 2,2-dioxide;1,1,2-trimethylbenzo[e]indole;4-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)butane-1-sulfonate
CID 159396247
1,1,2-trimethyl-3-octylbenzo[e]indol-3-ium
CID 11385361
3-hexyl-1,1,2-trimethylbenzo[e]indol-3-ium
CID 23558525
5-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)pentan-1-ol
CID 20650910
sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate
CID 158490347
10-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)decanoic acid
CID 53259066
6-(1,1,2-trimethylbenzo[e]indol-3-ium-3-yl)hexanoic acid
CID 10862345
4-(1,1-dimethyl-2-oxobenzo[e]indol-3-yl)butane-1-sulfonate
CID 2326833
3-butyl-1,1,2-trimethylbenzo[e]indol-3-ium bromide
CID 46784039

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate (CID 16637287) is 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate is CC1=[N+](CCCCS(=O)(=O)[O-])c2c(ccc3ccccc23)C1(C)C.
What is the InChIKey of 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate?
The InChIKey is DUZWYXIWIMABAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-14-19(2,3)17-11-10-15-8-4-5-9-16(15)18(17)20(14)12-6-7-13-24(21,22)23/h4-5,8-11H,6-7,12-13H2,1-3H3.
What are the key properties of 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate?
4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate has a molecular weight of 345.46 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 16637287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).