3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate

C19H21N3O3S — CID 20714947

IUPAC3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate
SMILESCc1n(CCCS(=O)(=O)[O-])c2cc3c(cc2[n+]1C)c1ccccc1n3C
InChIInChI=1S/C19H21N3O3S/c1-13-20(2)18-11-15-14-7-4-5-8-16(14)21(3)17(15)12-19(18)22(13)9-6-10-26(23,24)25/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyUTQGBZDHEOHYCG-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.35
Rot. Bonds4

About 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate

3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate (PubChem CID 20714947) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate.

Molecular Properties

Compound Name3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate
PubChem CID20714947
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate
SMILESCc1n(CCCS(=O)(=O)[O-])c2cc3c(cc2[n+]1C)c1ccccc1n3C
InChIInChI=1S/C19H21N3O3S/c1-13-20(2)18-11-15-14-7-4-5-8-16(14)21(3)17(15)12-19(18)22(13)9-6-10-26(23,24)25/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyUTQGBZDHEOHYCG-UHFFFAOYSA-N
XLogP2.35
TPSA70.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(6-bromo-3-ethyl-2-methylbenzimidazol-3-ium-1-yl)propane-1-sulfonate
CID 2783664
carbanide;1-[4-(2,3-dimethylbenzimidazol-3-ium-1-yl)butyl]-2,3-dimethylbenzimidazol-3-ium;1-[6-(2,3-dimethylbenzimidazol-3-ium-1-yl)hexyl]-2,3-dimethylbenzimidazol-3-ium;1-[5-(2,3-dimethylbenzimidazol-3-ium-1-yl)pentyl]-2,3-dimethylbenzimidazol-3-ium
CID 163944385
3-(2-methylsulfonylbenzimidazol-1-yl)propane-1-sulfonate
CID 162460225
1-(3-chloropropyl)-2,3-dimethylbenzimidazol-3-ium iodide
CID 166643193
3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 139803360
1-(4-bromobutyl)-2,3-dimethylbenzimidazol-3-ium bromide
CID 166643201
1-benzyl-2,3-dimethylbenzimidazol-3-ium;methanesulfonate
CID 90928563
3-[2-methyl-9-[3-(trihydroxy-λ4-sulfanyl)propyl]-[1,3]oxazolo[5,4-b]carbazol-3-ium-3-yl]propane-1-sulfonic acid
CID 20610503
ethane;bis(9-methylcarbazole)
CID 159710949
2-ethyl-9-methylcarbazole
CID 71038255
2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole
CID 158734463
ethane;9-methylcarbazole;triphenylene
CID 142356751

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate?
The IUPAC name of 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate (CID 20714947) is 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate.
What is the SMILES notation for 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate?
The canonical SMILES for 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate is Cc1n(CCCS(=O)(=O)[O-])c2cc3c(cc2[n+]1C)c1ccccc1n3C.
What is the InChIKey of 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate?
The InChIKey is UTQGBZDHEOHYCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13-20(2)18-11-15-14-7-4-5-8-16(14)21(3)17(15)12-19(18)22(13)9-6-10-26(23,24)25/h4-5,7-8,11-12H,6,9-10H2,1-3H3.
What are the key properties of 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate?
3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate has a molecular weight of 371.46 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,9-trimethylimidazo[4,5-b]carbazol-3-ium-1-yl)propane-1-sulfonate is sourced from PubChem (CID 20714947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).