4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate

C16H23NO3S — CID 16637289

IUPAC4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
SMILESCC1=[N+](CCCCS(=O)(=O)[O-])c2ccc(C)cc2C1(C)C
InChIInChI=1S/C16H23NO3S/c1-12-7-8-15-14(11-12)16(3,4)13(2)17(15)9-5-6-10-21(18,19)20/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyRBBBQDHFTRURQO-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.72
Rot. Bonds5

About 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate

4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate (PubChem CID 16637289) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
PubChem CID16637289
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
SMILESCC1=[N+](CCCCS(=O)(=O)[O-])c2ccc(C)cc2C1(C)C
InChIInChI=1S/C16H23NO3S/c1-12-7-8-15-14(11-12)16(3,4)13(2)17(15)9-5-6-10-21(18,19)20/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyRBBBQDHFTRURQO-UHFFFAOYSA-N
XLogP2.72
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.72
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

3-(2,3,3,5-tetramethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 91303876
3-(3,3-diethyl-2,5-dimethylindol-1-ium-1-yl)propane-1-sulfonate
CID 59866370
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
1-butyl-2,3,3-trimethylindol-1-ium-5-sulfonate
CID 23283828
sodium;sulfur trioxide;3-(2,3,3-trimethyl-5H-indol-1-ium-5-id-1-yl)propane-1-sulfonate
CID 158490347
4-(2,3,3-trimethylbenzo[g]indol-1-ium-1-yl)butane-1-sulfonate
CID 16637287
sodium 4-[3,3,5-trimethyl-2-[(E)-2-[4-[propyl(2-sulfonatoethyl)amino]phenyl]ethenyl]indol-1-ium-1-yl]butane-1-sulfonate
CID 163538804
sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
CID 89271891
disodium;4-[1,1,2-trimethyl-8-(4-sulfonatobutoxy)benzo[e]indol-3-ium-3-yl]butane-1-sulfonate
CID 140576373
sodium;1-(5-carboxypentyl)-2,3,3-trimethylindol-1-ium-5-sulfonate;bromide
CID 163296952
4-[2,3-dimethyl-1-(4-sulfonatobutyl)-5-(trifluoromethylsulfanyl)indol-1-ium-3-yl]butane-1-sulfonate
CID 87185957

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate?
The IUPAC name of 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate (CID 16637289) is 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate?
The canonical SMILES for 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate is CC1=[N+](CCCCS(=O)(=O)[O-])c2ccc(C)cc2C1(C)C.
What is the InChIKey of 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate?
The InChIKey is RBBBQDHFTRURQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-12-7-8-15-14(11-12)16(3,4)13(2)17(15)9-5-6-10-21(18,19)20/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate?
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate has a molecular weight of 309.43 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate is sourced from PubChem (CID 16637289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).