4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid

C21H26NO3S+ — CID 89271891

IUPAC4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2ccc(-c3ccccc3)cc2C1(C)C
InChIInChI=1S/C21H25NO3S/c1-16-21(2,3)19-15-18(17-9-5-4-6-10-17)11-12-20(19)22(16)13-7-8-14-26(23,24)25/h4-6,9-12,15H,7-8,13-14H2,1-3H3/p+1
InChIKeyINIVJFPSJHAECB-UHFFFAOYSA-O
MW372.51 g/mol
LogP4.42
Rot. Bonds6

About 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid

4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid (PubChem CID 89271891) has the molecular formula C21H26NO3S+ and a molecular weight of 372.51 g/mol. Its IUPAC name is 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
PubChem CID89271891
Molecular FormulaC21H26NO3S+
Molecular Weight372.51 g/mol
Exact Mass372.16
IUPAC Name4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid
SMILESCC1=[N+](CCCCS(=O)(=O)O)c2ccc(-c3ccccc3)cc2C1(C)C
InChIInChI=1S/C21H25NO3S/c1-16-21(2,3)19-15-18(17-9-5-4-6-10-17)11-12-20(19)22(16)13-7-8-14-26(23,24)25/h4-6,9-12,15H,7-8,13-14H2,1-3H3/p+1
InChIKeyINIVJFPSJHAECB-UHFFFAOYSA-O
XLogP4.42
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

sodium 2,3,3-trimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 87803043
4-[2,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butane-1-sulfonic acid
CID 59422446
2,3,3-trimethyl-1-(4-sulfobutyl)indol-1-ium-4-sulfonic acid
CID 56614138
4-(2,3,3,5-tetramethylindol-1-ium-1-yl)butane-1-sulfonate
CID 16637289
5-(2,3,3,5-tetramethylindol-1-ium-1-yl)pentanoic acid
CID 58174617
3-(3,3-diethyl-2-methylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 147781171
sodium;hydride;5-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)pentanoic acid
CID 173002736
3-(3-butyl-2,3-dimethylindol-1-ium-1-yl)propane-1-sulfonic acid
CID 89409626
4-[2,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-3-yl]butanoic acid
CID 87293145
1-butyl-2,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 58526611
trimethyl-[3-(2,3,3-trimethyl-5-sulfoindol-1-ium-1-yl)propyl]azanium dibromide
CID 166048355
1,1,2-trimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-8-carboxylic acid
CID 171764971

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid?
The IUPAC name of 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid (CID 89271891) is 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid.
What is the SMILES notation for 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid?
The canonical SMILES for 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid is CC1=[N+](CCCCS(=O)(=O)O)c2ccc(-c3ccccc3)cc2C1(C)C.
What is the InChIKey of 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid?
The InChIKey is INIVJFPSJHAECB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25NO3S/c1-16-21(2,3)19-15-18(17-9-5-4-6-10-17)11-12-20(19)22(16)13-7-8-14-26(23,24)25/h4-6,9-12,15H,7-8,13-14H2,1-3H3/p+1.
What are the key properties of 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid?
4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid has a molecular weight of 372.51 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3-trimethyl-5-phenylindol-1-ium-1-yl)butane-1-sulfonic acid is sourced from PubChem (CID 89271891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).